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Showing metabocard for 1,1-Diethoxyethane (HMDB0031644)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:36 UTC
Update Date2023-02-21 17:21:05 UTC
HMDB IDHMDB0031644
Secondary Accession Numbers
  • HMDB31644
Metabolite Identification
Common Name1,1-Diethoxyethane
Description1,1-Diethoxyethane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-Diethoxyethane is a sweet, cream, and earthy tasting compound. 1,1-Diethoxyethane has been detected, but not quantified in, several different foods, such as apples (Malus pumila), garden onions (Allium cepa), grape wine, and prickly pears (Opuntia). This could make 1,1-diethoxyethane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,1-Diethoxyethane.
Structure
Data?1677000065
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031644 (1,1-Diethoxyethane)


  Mrv0541 05061306032D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031644 (1,1-Diethoxyethane)

HMDB0031644
     RDKit          3D
1,1-Diethoxyethane
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.1366    0.9657    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.5304    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -1.0841    0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.8247    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -2.2208   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -0.2653    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.8666    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.5056    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    1.2175   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    1.4929    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    1.2461    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.9078   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.8281    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -0.2247   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -2.1998   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -2.4709   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -2.9989    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    1.6169    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.5660   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    2.0873    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.7771    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    2.2137   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0031644 (1,1-Diethoxyethane)


  Mrv0541 05061306032D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031644

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(C)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3

> <INCHI_KEY>
DHKHKXVYLBGOIT-UHFFFAOYSA-N

> <FORMULA>
C6H14O2

> <MOLECULAR_WEIGHT>
118.1742

> <EXACT_MASS>
118.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.11460916267302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-diethoxyethane

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.130823662000001

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.011967450020935

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
33.205

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-diethoxyethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031644 (1,1-Diethoxyethane)

HMDB0031644
     RDKit          3D
1,1-Diethoxyethane
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.1366    0.9657    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.5304    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -1.0841    0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.8247    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -2.2208   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -0.2653    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.8666    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.5056    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    1.2175   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    1.4929    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    1.2461    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.9078   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.8281    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -0.2247   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -2.1998   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -2.4709   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -2.9989    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    1.6169    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.5660   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    2.0873    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.7771    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    2.2137   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0031644 (1,1-Diethoxyethane)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.184  -0.564   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    7    8                                                  
CONECT    7    4    6                                                       
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031644 (1,1-Diethoxyethane)

COMPND    HMDB0031644
HETATM    1  C1  UNL     1      -2.137   0.966   0.373  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.300  -0.530   0.434  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.137  -1.084   0.936  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.076  -0.825   0.117  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.372  -2.221  -0.399  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.032  -0.265   0.729  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.449   0.867   0.088  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.663   1.506   0.730  1.00  0.00           C  
HETATM    9  H1  UNL     1      -1.807   1.218  -0.653  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.108   1.493   0.535  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.410   1.246   1.167  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.520  -0.908  -0.608  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.193  -0.828   1.030  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.417  -0.225  -0.749  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.454  -2.200  -0.579  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.226  -2.471  -1.307  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.120  -2.999   0.348  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.648   1.617   0.033  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.796   0.566  -0.946  1.00  0.00           H  
HETATM   20  H12 UNL     1       2.287   2.087   1.599  1.00  0.00           H  
HETATM   21  H13 UNL     1       3.384   0.777   1.111  1.00  0.00           H  
HETATM   22  H14 UNL     1       3.126   2.214  -0.000  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6    7
CONECT    7    8   18   19
CONECT    8   20   21   22
END
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SMILES for HMDB0031644 (1,1-Diethoxyethane)

CCOC(C)OCC
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INCHI for HMDB0031644 (1,1-Diethoxyethane)

InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1, 1-DiethoxyethaneHMDB
1,1-Diaethoxy-aethanHMDB
1,1-Diethoxy-ethaanHMDB
1,1-Diethoxy-ethaneHMDB
1,1-DiethoxyacetalHMDB
1,1-DietossietanoHMDB
AcetaalHMDB
AcetalHMDB
Acetal (acetaldehyde diethyl acetal)HMDB
Acetal diethyliqueHMDB
Acetal homopolymer resinHMDB
Acetal resinHMDB
Acetaldehyde diethyl acetalHMDB
Acetaldehyde ethyl acetalHMDB
Acetaldehyde, diethyl acetalHMDB
AcetaleHMDB
Aceton NSHMDB
Acetron GPHMDB
AT-20GFHMDB
cadco AcetalHMDB
Capsicum annuum LHMDB
CH3CH(OC2H5)2HMDB
Delrin 100HMDB
Delrin 100af, 500afHMDB
Delrin 100STHMDB
Delrin 107HMDB
Delrin 150SaHMDB
Delrin 500HMDB
Delrin 500THMDB
Delrin 507HMDB
Delrin 550SaHMDB
Delrin 570HMDB
Delrin 900HMDB
Delrin af blendHMDB
DiaethylacetalHMDB
Diethoxy-1,1-ethaneHMDB
Diethoxy-ethaneHMDB
Diethyl acetalHMDB
DiethylacetalHMDB
Electrafil J-80/cf/10/tf/10HMDB
Ethane, 1,1-diethoxy-, homopolymerHMDB
Ethylidene diethyl etherHMDB
Ethylidenediethyl etherHMDB
Ethylidine diethyl etherHMDB
FEMA 2002HMDB
PolyacetalHMDB
Thermocomp KB-1008HMDB
1,1- DiethoxyethaneMeSH
Chemical FormulaC6H14O2
Average Molecular Weight118.1742
Monoisotopic Molecular Weight118.099379692
IUPAC Name1,1-diethoxyethane
Traditional Name1,1-diethoxyethane
CAS Registry Number105-57-7
SMILES
CCOC(C)OCC
InChI Identifier
InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
InChI KeyDHKHKXVYLBGOIT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-100 °CNot Available
Boiling Point102.00 to 104.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility44 mg/mL at 25 °CNot Available
LogP0.84Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility27.4 g/LALOGPS
logP1.19ALOGPS
logP1.13ChemAxon
logS-0.64ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.2 m³·mol⁻¹ChemAxon
Polarizability14.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.5431661259
DarkChem[M-H]-121.50931661259
DeepCCS[M+H]+132.09530932474
DeepCCS[M-H]-130.00830932474
DeepCCS[M-2H]-165.54830932474
DeepCCS[M+Na]+140.27130932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.732859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-134.132859911
AllCCS[M+HCOO]-138.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 3.66 minutes32390414
Predicted by Siyang on May 30, 202214.8187 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.09 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid32.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1811.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid558.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid197.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid355.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid121.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid568.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid625.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)134.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1203.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid399.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1296.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid339.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate475.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA524.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water50.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-DiethoxyethaneCCOC(C)OCC873.5Standard polar33892256
1,1-DiethoxyethaneCCOC(C)OCC705.9Standard non polar33892256
1,1-DiethoxyethaneCCOC(C)OCC724.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-a15185ca3da2eb72c9dd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)splash10-006t-9000000000-3b353ea9f033af3d7ad32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane CI-B (Non-derivatized)splash10-0002-9400000000-516028f89361714358f72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-6582cb6aae4d8aeab82a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-1f9d4f5641ee98603aa42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)splash10-006t-9100000000-7effe9459ca9da9eed082017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-a15185ca3da2eb72c9dd2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)splash10-006t-9000000000-3b353ea9f033af3d7ad32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane CI-B (Non-derivatized)splash10-0002-9400000000-516028f89361714358f72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-6582cb6aae4d8aeab82a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)splash10-0002-9000000000-1f9d4f5641ee98603aa42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)splash10-006t-9100000000-7effe9459ca9da9eed082018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Diethoxyethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-9000000000-7a533ffac0916e855eb52016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Diethoxyethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 10V, Positive-QTOFsplash10-014i-4900000000-d7c42e9c498c7007c2942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 20V, Positive-QTOFsplash10-00r2-9200000000-1151fc8fea5c70a334d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 40V, Positive-QTOFsplash10-002b-9000000000-445a84c0043f25b98c3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 10V, Negative-QTOFsplash10-014i-4900000000-5a42c2c1f496d2219a262016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 20V, Negative-QTOFsplash10-014i-9800000000-6c9f047b6866d8a9ae272016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 40V, Negative-QTOFsplash10-006w-9000000000-bce62bdca4639d7f46fb2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 10V, Positive-QTOFsplash10-006t-9000000000-5aaa9d672f0bdef6d0b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 20V, Positive-QTOFsplash10-00dj-9000000000-35a559d5879fc02b84eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 40V, Positive-QTOFsplash10-00dj-9000000000-c9b53242c3f4210a2f3a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 10V, Negative-QTOFsplash10-05g0-9000000000-c392373f19f1f0fd26632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 20V, Negative-QTOFsplash10-00di-9000000000-381aa0538e40505370292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 40V, Negative-QTOFsplash10-01ow-9000000000-e757966e0d247425da5e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008296
KNApSAcK IDC00050423
Chemspider ID13835836
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,1-Diethoxyethane
METLIN IDNot Available
PubChem Compound7765
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019481
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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  2. Bini R, Chiappe C, Marchetti F, Pampaloni G, Zacchini S: Structures and unusual rearrangements of coordination adducts of MX(5) (M = Nb, Ta; X = F, Cl) with simple diethers. A crystallographic, spectroscopic, and computational study. Inorg Chem. 2010 Jan 4;49(1):339-51. doi: 10.1021/ic9020806. [PubMed:19961145 ]
  3. Pluth MD, Bergman RG, Raymond KN: The acid hydrolysis mechanism of acetals catalyzed by a supramolecular assembly in basic solution. J Org Chem. 2009 Jan 2;74(1):58-63. doi: 10.1021/jo802131v. [PubMed:19113901 ]
  4. Perestrelo R, Barros AS, Camara JS, Rocha SM: In-depth search focused on furans, lactones, volatile phenols, and acetals as potential age markers of Madeira wines by comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry combined with solid phase microextraction. J Agric Food Chem. 2011 Apr 13;59(7):3186-204. doi: 10.1021/jf104219t. Epub 2011 Mar 4. [PubMed:21375340 ]
  5. Caruso R, Scordino M, Traulo P, Gagliano G: Determination of volatile compounds in wine by gas chromatography-flame ionization detection: comparison between the U.S. Environmental Protection Agency 3sigma approach and Hubaux-Vos calculation of detection limits using ordinary and bivariate least squares. J AOAC Int. 2012 Mar-Apr;95(2):459-71. [PubMed:22649934 ]
  6. Kelly J, Chapman S, Brereton P, Bertrand A, Guillou C, Wittkowski R: Gas chromatographic determination of volatile congeners in spirit drinks: interlaboratory study. J AOAC Int. 1999 Nov-Dec;82(6):1375-88. [PubMed:10589492 ]
  7. Tsuzuki W, Ue A, Nagao A: Polar organic solvent added to an aqueous solution changes hydrolytic property of lipase. Biosci Biotechnol Biochem. 2003 Aug;67(8):1660-6. [PubMed:12951497 ]
  8. Shi XY, He KB, Zhang J, Ge YS, Tan JW: [Effects of oxygenated fuels on emissions and carbon composition of fine particles from diesel engine]. Huan Jing Ke Xue. 2009 Jun 15;30(6):1561-6. [PubMed:19662831 ]
  9. Peinado RA, Moreno JJ, Maestre O, Ortega JM, Medina M, Mauricio JC: Gluconic acid consumption in wines by Schizosaccharomyces pombe and its effect on the concentrations of major volatile compounds and polyols. J Agric Food Chem. 2004 Feb 11;52(3):493-7. [PubMed:14759138 ]
  10. Peinado RA, Moreno JA, Munoz D, Medina M, Moreno J: Gas chromatographic quantification of major volatile compounds and polyols in wine by direct injection. J Agric Food Chem. 2004 Oct 20;52(21):6389-93. [PubMed:15478997 ]
  11. El-Zayat WA, El-Sayed WA, Abdel-Rahman AA: Anti-hepatitis B virus activity of new pyrimidine and adenine peptide nucleic acid analogues. Z Naturforsch C. 2009 Jan-Feb;64(1-2):6-10. [PubMed:19323259 ]
  12. Liu H, Iglesia E: Selective oxidation of methanol and ethanol on supported ruthenium oxide clusters at low temperatures. J Phys Chem B. 2005 Feb 17;109(6):2155-63. [PubMed:16851207 ]
  13. Ceppatelli M, Fanetti S, Citroni M, Bini R: Photoinduced reactivity of liquid ethanol at high pressure. J Phys Chem B. 2010 Dec 2;114(47):15437-44. doi: 10.1021/jp106516t. Epub 2010 Nov 5. [PubMed:21053928 ]
  14. Fan W, Qian MC: Headspace solid phase microextraction and gas chromatography-olfactometry dilution analysis of young and aged Chinese "Yanghe Daqu" liquors. J Agric Food Chem. 2005 Oct 5;53(20):7931-8. [PubMed:16190652 ]
  15. Marchetti F, Pampaloni G, Zacchini S: From 1,2-dialkoxyalkanes to 1,4-dioxanes. A transformation mediated by NbCl(5)via multiple C-O bond cleavage at room temperature. Chem Commun (Camb). 2008 Aug 21;(31):3651-3. doi: 10.1039/b804432e. Epub 2008 Jun 9. [PubMed:18665288 ]
  16. Moyano L, Zea L, Moreno J, Medina M: Analytical study of aromatic series in sherry wines subjected to biological aging. J Agric Food Chem. 2002 Dec 4;50(25):7356-61. [PubMed:12452658 ]
  17. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .