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Showing metabocard for 2,3,4-Trimethyl-3-pentanol (HMDB0036166)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:13:44 UTC
Update Date2023-02-21 17:25:08 UTC
HMDB IDHMDB0036166
Secondary Accession Numbers
  • HMDB36166
Metabolite Identification
Common Name2,3,4-Trimethyl-3-pentanol
Description2,3,4-Trimethyl-3-pentanol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2,3,4-Trimethyl-3-pentanol is a fruity tasting compound. 2,3,4-Trimethyl-3-pentanol has been detected, but not quantified in, alcoholic beverages and fruits. This could make 2,3,4-trimethyl-3-pentanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3,4-Trimethyl-3-pentanol.
Structure
Data?1677000308
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036166 (2,3,4-Trimethyl-3-pentanol)


  Mrv0541 05061308552D          

  9  8  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036166 (2,3,4-Trimethyl-3-pentanol)

HMDB0036166
     RDKit          3D
2,3,4-Trimethyl-3-pentanol
 27 26  0  0  0  0  0  0  0  0999 V2000
   -1.5476   -0.1087   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   -0.3792   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.0078    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    0.3176    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -0.0358    1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    1.7065    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    0.1050   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.8363    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -1.3367   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440    0.9698   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -0.3533   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -0.7671   -2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -1.4927   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -0.3386    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    1.1162    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702   -0.4561    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.5865    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    0.1207    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -1.0928    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    2.1372    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    0.5178   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    0.1305    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    1.6241    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    1.3061   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -2.0274   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -1.4435   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -1.6500    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

3D SDF for HMDB0036166 (2,3,4-Trimethyl-3-pentanol)


  Mrv0541 05061308552D          

  9  8  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036166

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)(O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3

> <INCHI_KEY>
PLSMHHUFDLYURK-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.342233660242787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trimethylpentan-3-ol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.310373021666666

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5686950508267897

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.058099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-pentanol, 2,3,4-trimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036166 (2,3,4-Trimethyl-3-pentanol)

HMDB0036166
     RDKit          3D
2,3,4-Trimethyl-3-pentanol
 27 26  0  0  0  0  0  0  0  0999 V2000
   -1.5476   -0.1087   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   -0.3792   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.0078    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    0.3176    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -0.0358    1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    1.7065    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    0.1050   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.8363    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -1.3367   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440    0.9698   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -0.3533   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -0.7671   -2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -1.4927   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -0.3386    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    1.1162    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702   -0.4561    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.5865    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    0.1207    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -1.0928    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    2.1372    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    0.5178   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    0.1305    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    1.6241    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    1.3061   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -2.0274   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -1.4435   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -1.6500    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0036166 (2,3,4-Trimethyl-3-pentanol)

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       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    8                                                            
CONECT    6    1    2    8                                                  
CONECT    7    3    4    8                                                  
CONECT    8    5    6    7    9                                             
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0036166 (2,3,4-Trimethyl-3-pentanol)

COMPND    HMDB0036166
HETATM    1  C1  UNL     1      -1.548  -0.109  -1.670  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.241  -0.379  -0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.475   0.008   0.568  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.034   0.318   0.292  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.157  -0.036   1.742  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.303   1.707   0.257  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.196   0.105  -0.544  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.397   0.836   0.018  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.570  -1.337  -0.698  1.00  0.00           C  
HETATM   10  H1  UNL     1      -1.444   0.970  -1.927  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.621  -0.353  -1.820  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.983  -0.767  -2.362  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.147  -1.493  -0.114  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.312  -0.339   1.606  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.522   1.116   0.593  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.370  -0.456   0.124  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.514   0.587   2.388  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.173   0.121   2.107  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.192  -1.093   1.907  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.161   2.137   1.114  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.005   0.518  -1.543  1.00  0.00           H  
HETATM   22  H13 UNL     1       3.069   0.130   0.569  1.00  0.00           H  
HETATM   23  H14 UNL     1       2.106   1.624   0.728  1.00  0.00           H  
HETATM   24  H15 UNL     1       3.018   1.306  -0.767  1.00  0.00           H  
HETATM   25  H16 UNL     1       0.722  -2.027  -0.744  1.00  0.00           H  
HETATM   26  H17 UNL     1       2.119  -1.443  -1.678  1.00  0.00           H  
HETATM   27  H18 UNL     1       2.335  -1.650   0.070  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5    6    7
CONECT    5   17   18   19
CONECT    6   20
CONECT    7    8    9   21
CONECT    8   22   23   24
CONECT    9   25   26   27
END
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SMILES for HMDB0036166 (2,3,4-Trimethyl-3-pentanol)

CC(C)C(C)(O)C(C)C
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INCHI for HMDB0036166 (2,3,4-Trimethyl-3-pentanol)

InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,1-DiisopropylethanolHMDB
DiisopropylmethylcarbinolHMDB
FEMA 3903HMDB
Chemical FormulaC8H18O
Average Molecular Weight130.2279
Monoisotopic Molecular Weight130.135765198
IUPAC Name2,3,4-trimethylpentan-3-ol
Traditional Name3-pentanol, 2,3,4-trimethyl-
CAS Registry Number3054-92-0
SMILES
CC(C)C(C)(O)C(C)C
InChI Identifier
InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3
InChI KeyPLSMHHUFDLYURK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • 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 applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point78.00 °C. @ 46.00 mm HgThe Good Scents Company Information System
Water Solubility1983 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.310 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.5 g/LALOGPS
logP2.54ALOGPS
logP2.31ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-0.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.06 m³·mol⁻¹ChemAxon
Polarizability16.34 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]+130.30431661259
DarkChem[M-H]-125.32931661259
DeepCCS[M+H]+134.50930932474
DeepCCS[M-H]-131.86730932474
DeepCCS[M-2H]-168.42430932474
DeepCCS[M+Na]+143.59330932474
AllCCS[M+H]+130.532859911
AllCCS[M+H-H2O]+126.532859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-136.932859911
AllCCS[M+HCOO]-140.332859911

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. 3.57 minutes32390414
Predicted by Siyang on May 30, 202215.8533 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.37 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid29.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2003.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid569.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid189.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid322.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid130.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid737.6 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 Acid724.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)120.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1035.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid447.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1361.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid369.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid362.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate490.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA532.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3,4-Trimethyl-3-pentanolCC(C)C(C)(O)C(C)C1234.2Standard polar33892256
2,3,4-Trimethyl-3-pentanolCC(C)C(C)(O)C(C)C891.7Standard non polar33892256
2,3,4-Trimethyl-3-pentanolCC(C)C(C)(O)C(C)C901.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3,4-Trimethyl-3-pentanol,1TMS,isomer #1CC(C)C(C)(O[Si](C)(C)C)C(C)C1014.8Semi standard non polar33892256
2,3,4-Trimethyl-3-pentanol,1TBDMS,isomer #1CC(C)C(C)(O[Si](C)(C)C(C)(C)C)C(C)C1254.5Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB015020
KNApSAcK IDC00058075
Chemspider ID454012
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520484
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1457521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .