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Showing metabocard for 3-Methylbutyl 2-oxopropanoate (HMDB0038305)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:35:32 UTC
Update Date2023-02-21 17:26:29 UTC
HMDB IDHMDB0038305
Secondary Accession Numbers
  • HMDB38305
Metabolite Identification
Common Name3-Methylbutyl 2-oxopropanoate
Description3-Methylbutyl 2-oxopropanoate belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. 3-Methylbutyl 2-oxopropanoate is an arrack, balsamic, and caramellic tasting compound. Based on a literature review very few articles have been published on 3-Methylbutyl 2-oxopropanoate.
Structure
Data?1677000389
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)


  Mrv0541 01251307152D          

 11 10  0  0  0  0            999 V2000
   -6.0784    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

HMDB0038305
     RDKit          3D
3-Methylbutyl 2-oxopropanoate
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.5737   -0.0273    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    0.2783   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.8822   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -0.1057    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.7141    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    0.1911   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.1338   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.5409    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.2475    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -1.2051    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    0.7648   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.4713    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -0.7750    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.8916    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -1.2407   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.2019   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    1.6516    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.3439    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.7721    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.8097    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -1.6209   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -1.3122    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    1.4200   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -0.0743   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    1.3040   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)


  Mrv0541 01251307152D          

 11 10  0  0  0  0            999 V2000
   -6.0784    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038305

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3

> <INCHI_KEY>
LBKWGGFVEDOVEP-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.230648297109767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl 2-oxopropanoate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
2.056019453666667

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.901808355206413

> <JCHEM_PKA_STRONGEST_BASIC>
-7.734159530298179

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
41.181

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 2-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

HMDB0038305
     RDKit          3D
3-Methylbutyl 2-oxopropanoate
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.5737   -0.0273    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    0.2783   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.8822   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -0.1057    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.7141    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    0.1911   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.1338   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.5409    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.2475    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -1.2051    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    0.7648   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.4713    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -0.7750    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.8916    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -1.2407   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.2019   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    1.6516    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.3439    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.7721    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.8097    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -1.6209   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -1.3122    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    1.4200   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -0.0743   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    1.3040   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

HEADER    PROTEIN                                 25-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-13         0                                  
HETATM    1  C   UNK     0     -11.346   0.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.013   0.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.679   0.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.345   0.138   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.012   0.908   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.678   0.138   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.344   0.908   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.011   0.138   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.344   2.448   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.678  -1.402   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.013  -1.402   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

COMPND    HMDB0038305
HETATM    1  C1  UNL     1       4.574  -0.027   0.777  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.507   0.278  -0.183  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.785   0.882  -1.237  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.100  -0.106   0.053  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.780  -0.714   1.102  1.00  0.00           O  
HETATM    6  O3  UNL     1       1.115   0.191  -0.861  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.244  -0.134  -0.713  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.791   0.541   0.490  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.257   0.247   0.727  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.546  -1.205   0.921  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.081   0.765  -0.429  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.201  -0.471   1.711  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.296  -0.775   0.351  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.195   0.892   0.956  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.369  -1.241  -0.618  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.790   0.202  -1.628  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.738   1.652   0.300  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.237   0.344   1.402  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.542   0.772   1.679  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.676  -1.810   1.224  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.915  -1.621  -0.061  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.414  -1.312   1.620  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.902   1.420  -0.028  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.586  -0.074  -0.990  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.464   1.304  -1.176  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   15   16
CONECT    8    9   17   18
CONECT    9   10   11   19
CONECT   10   20   21   22
CONECT   11   23   24   25
END
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SMILES for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

CC(C)CCOC(=O)C(C)=O
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INCHI for HMDB0038305 (3-Methylbutyl 2-oxopropanoate)

InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Methylbutyl 2-oxopropanoic acidGenerator
FEMA 2083HMDB
Isoamyl pyruvateHMDB
Isopentyl pyruvateHMDB
Propanoic acid, 2-oxo-, 3-methylbutyl esterHMDB
Pyruvic acid, isopentyl esterHMDB
Isoamyl pyruvic acidGenerator
Chemical FormulaC8H14O3
Average Molecular Weight158.195
Monoisotopic Molecular Weight158.094294314
IUPAC Name3-methylbutyl 2-oxopropanoate
Traditional Name3-methylbutyl 2-oxopropanoate
CAS Registry Number7779-72-8
SMILES
CC(C)CCOC(=O)C(C)=O
InChI Identifier
InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3
InChI KeyLBKWGGFVEDOVEP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassAlpha-keto acids and derivatives
Direct ParentAlpha-keto acids and derivatives
Alternative Parents
Substituents
  • Alpha-keto acid
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point185.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11110 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.458 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.18 g/LALOGPS
logP1.41ALOGPS
logP2.06ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.9ChemAxon
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.18 m³·mol⁻¹ChemAxon
Polarizability17.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.42731661259
DarkChem[M-H]-132.7931661259
DeepCCS[M+H]+140.77730932474
DeepCCS[M-H]-138.04330932474
DeepCCS[M-2H]-175.00330932474
DeepCCS[M+Na]+149.99830932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.232859911
AllCCS[M-H]-136.932859911
AllCCS[M+Na-2H]-139.032859911
AllCCS[M+HCOO]-141.432859911

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, 2022.4.47 minutes32390414
Predicted by Siyang on May 30, 202214.0815 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.01 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid25.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1884.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid471.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid166.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid285.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid127.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid548.6 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 Acid627.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)96.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1073.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid408.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1310.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid344.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate389.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA404.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylbutyl 2-oxopropanoateCC(C)CCOC(=O)C(C)=O1362.3Standard polar33892256
3-Methylbutyl 2-oxopropanoateCC(C)CCOC(=O)C(C)=O943.9Standard non polar33892256
3-Methylbutyl 2-oxopropanoateCC(C)CCOC(=O)C(C)=O1074.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methylbutyl 2-oxopropanoate,1TMS,isomer #1C=C(O[Si](C)(C)C)C(=O)OCCC(C)C1292.3Semi standard non polar33892256
3-Methylbutyl 2-oxopropanoate,1TMS,isomer #1C=C(O[Si](C)(C)C)C(=O)OCCC(C)C1229.6Standard non polar33892256
3-Methylbutyl 2-oxopropanoate,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C(=O)OCCC(C)C1487.5Semi standard non polar33892256
3-Methylbutyl 2-oxopropanoate,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C(=O)OCCC(C)C1425.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl 2-oxopropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-565e178abc30e59c22b32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl 2-oxopropanoate 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 - 3-Methylbutyl 2-oxopropanoate 10V, Positive-QTOFsplash10-0a4i-4900000000-2534b832c452898d34de2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl 2-oxopropanoate 20V, Positive-QTOFsplash10-00di-9200000000-de66a89bcb10cf9a5aa52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl 2-oxopropanoate 40V, Positive-QTOFsplash10-0abc-9000000000-3669b5c03726ea3125832016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl 2-oxopropanoate 10V, Negative-QTOFsplash10-0a4i-2900000000-0ce0e53851a0aeaa1b2c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl 2-oxopropanoate 20V, Negative-QTOFsplash10-000i-9300000000-e38508897f32bd4250962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl 2-oxopropanoate 40V, Negative-QTOFsplash10-000l-9000000000-a67f3b698a4da2758bda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl 2-oxopropanoate 10V, Positive-QTOFsplash10-00xr-9100000000-4a9bb5c803b9f476e8ef2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl 2-oxopropanoate 20V, Positive-QTOFsplash10-006x-9000000000-0c78955a177b012ae5b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl 2-oxopropanoate 40V, Positive-QTOFsplash10-05mo-9000000000-143d37d2078fbafbbb0c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl 2-oxopropanoate 10V, Negative-QTOFsplash10-0a4i-2900000000-cd18c102971ed55be2ad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl 2-oxopropanoate 20V, Negative-QTOFsplash10-052u-9100000000-2c6f31c23aae270edf582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl 2-oxopropanoate 40V, Negative-QTOFsplash10-0006-9000000000-8672755ae2d388cb526b2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDFDB017634
KNApSAcK IDNot Available
Chemspider ID468274
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound537682
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005741
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.. .