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Showing metabocard for Valeraldehyde propyleneglycol acetal (HMDB0032551)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:27 UTC
Update Date2022-03-07 02:53:23 UTC
HMDB IDHMDB0032551
Secondary Accession Numbers
  • HMDB32551
Metabolite Identification
Common NameValeraldehyde propyleneglycol acetal
DescriptionValeraldehyde propyleneglycol acetal, also known as 1,3-dioxolane, 2-butyl-4-methyl, cis or 1,3-dioxolane, 4-methyl-2-butyl, belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on Valeraldehyde propyleneglycol acetal.
Structure
Data?1563862274
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032551 (Valeraldehyde propyleneglycol acetal)


  Mrv0541 05061306332D          

 10 10  0  0  0  0            999 V2000
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

HMDB0032551
     RDKit          3D
Valeraldehyde propyleneglycol acetal
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.3112   -0.9548   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    0.4364    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    0.6619    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.5011   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    0.7235   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    0.6097   -1.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    0.0761   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    0.0387    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -1.0136    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.1862    0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -1.5990   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871   -1.4335    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.9446   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    1.1796   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    0.6556    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    1.6852    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -0.0747    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -0.5060   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    1.3063   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    1.7334   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -0.9245   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.7497   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    1.0604    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106   -0.5245    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -1.8325    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -1.4233   -0.0171 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0032551 (Valeraldehyde propyleneglycol acetal)


  Mrv0541 05061306332D          

 10 10  0  0  0  0            999 V2000
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032551

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
WTZJUXYVLRJTMQ-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.269532613169027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butyl-4-methyl-1,3-dioxolane

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.1882682919999996

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.042878941595532

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
39.82840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butyl-4-methyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

HMDB0032551
     RDKit          3D
Valeraldehyde propyleneglycol acetal
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.3112   -0.9548   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    0.4364    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    0.6619    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.5011   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    0.7235   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    0.6097   -1.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    0.0761   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    0.0387    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -1.0136    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.1862    0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -1.5990   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871   -1.4335    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.9446   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    1.1796   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    0.6556    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    1.6852    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -0.0747    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -0.5060   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    1.3063   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    1.7334   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -0.9245   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.7497   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    1.0604    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106   -0.5245    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -1.8325    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -1.4233   -0.0171 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

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      -0.268  -5.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    9                                                       
CONECT    7    2    6   10                                                  
CONECT    8    5    9   10                                                  
CONECT    9    6    8                                                       
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

COMPND    HMDB0032551
HETATM    1  C1  UNL     1       3.311  -0.955  -0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.104   0.436   0.284  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.600   0.662   0.469  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.919   0.501  -0.874  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.547   0.723  -0.679  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.301   0.610  -1.818  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.541   0.076  -1.444  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.454   0.039   0.058  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.305  -1.014   0.688  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.078  -0.186   0.251  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.415  -1.599  -0.157  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.087  -1.434   0.411  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.665  -0.945  -1.312  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.455   1.180  -0.487  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.658   0.656   1.201  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.468   1.685   0.857  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.191  -0.075   1.176  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.099  -0.506  -1.270  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.311   1.306  -1.524  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.733   1.733  -0.238  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.606  -0.925  -1.909  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.376   0.750  -1.726  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.652   1.060   0.438  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.911  -0.525   1.504  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.726  -1.832   1.172  1.00  0.00           H  
HETATM   26  H16 UNL     1      -4.053  -1.423  -0.017  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   10   20
CONECT    6    7
CONECT    7    8   21   22
CONECT    8    9   10   23
CONECT    9   24   25   26
END
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SMILES for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

CCCCC1OCC(C)O1
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INCHI for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

InChI=1S/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-Dioxolane, 2-butyl-4-methyl, cisHMDB
1,3-Dioxolane, 2-butyl-4-methyl, transHMDB
1,3-Dioxolane, 4-methyl-2-butylHMDB
2-Butyl-4-methyl-1,3-dioxolaneHMDB
5-ChlorocholestaneHMDB
Pentanal propyleneglycol acetalHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name2-butyl-4-methyl-1,3-dioxolane
Traditional Name2-butyl-4-methyl-1,3-dioxolane
CAS Registry Number74094-60-3
SMILES
CCCCC1OCC(C)O1
InChI Identifier
InChI=1S/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3
InChI KeyWTZJUXYVLRJTMQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point176.00 to 177.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1571 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.147 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.52 g/LALOGPS
logP1.79ALOGPS
logP2.19ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.83 m³·mol⁻¹ChemAxon
Polarizability17.27 ųChemAxon
Number of Rings1ChemAxon
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]+132.37731661259
DarkChem[M-H]-128.431661259
DeepCCS[M+H]+139.69630932474
DeepCCS[M-H]-137.46830932474
DeepCCS[M-2H]-173.63330932474
DeepCCS[M+Na]+148.6130932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-137.532859911
AllCCS[M+HCOO]-139.732859911

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. Predicted by Afia on May 17, 2022.4.2 minutes32390414
Predicted by Siyang on May 30, 202216.8066 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.53 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2232.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid593.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid220.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid391.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid335.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid682.7 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 Acid740.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)182.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1441.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid464.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1502.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid473.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid418.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate560.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA589.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water24.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Valeraldehyde propyleneglycol acetalCCCCC1OCC(C)O11175.4Standard polar33892256
Valeraldehyde propyleneglycol acetalCCCCC1OCC(C)O1977.6Standard non polar33892256
Valeraldehyde propyleneglycol acetalCCCCC1OCC(C)O1987.2Semi standard non polar33892256
Spectra
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 IDFDB010441
KNApSAcK IDNot Available
Chemspider ID137615
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156273
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1523091
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .