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Showing metabocard for Ethyl 2-methylpropanoate (HMDB0031248)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:51 UTC
Update Date2023-02-21 17:20:11 UTC
HMDB IDHMDB0031248
Secondary Accession Numbers
  • HMDB31248
Metabolite Identification
Common NameEthyl 2-methylpropanoate
DescriptionEthyl 2-methylpropanoate, also known as ethyl 2,2-dimethylacetate or isobutyric acid ethyl ester, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Ethyl 2-methylpropanoate is a sweet, alcoholic, and ethereal tasting compound. Ethyl 2-methylpropanoate is found, on average, in the highest concentration within red wine. Ethyl 2-methylpropanoate has also been detected, but not quantified in, several different foods, such as apples (Malus pumila), pineapples (Ananas comosus), evergreen blackberries (Rubus laciniatus), fruits, and spearmints (Mentha spicata). This could make ethyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Ethyl 2-methylpropanoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Ethyl 2-methylpropanoate.
Structure
Data?1677000011
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031248 (Ethyl 2-methylpropanoate)

  Mrv0541 05061305502D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031248 (Ethyl 2-methylpropanoate)

HMDB0031248
     RDKit          3D
Ethyl 2-methylpropanoate
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.8977   -0.3822   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8586    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    0.9586    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    0.0844    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -0.9139    1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    0.2414    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.8577    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.3584   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.1774   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   -1.2671    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.6494   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    0.9390    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.7278   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    1.1948    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -1.1639    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -0.4468    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204   -1.7153    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    1.0238   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.8156   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -0.6288   -1.6635 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0031248 (Ethyl 2-methylpropanoate)

  Mrv0541 05061305502D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031248

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
WDAXFOBOLVPGLV-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.230306279408603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-methylpropanoate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5228784216666669

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.064900119397542

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.362800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl isobutyrate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031248 (Ethyl 2-methylpropanoate)

HMDB0031248
     RDKit          3D
Ethyl 2-methylpropanoate
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.8977   -0.3822   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8586    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    0.9586    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    0.0844    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -0.9139    1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    0.2414    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.8577    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.3584   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.1774   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   -1.2671    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.6494   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    0.9390    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.7278   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    1.1948    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -1.1639    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -0.4468    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204   -1.7153    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    1.0238   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.8156   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -0.6288   -1.6635 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0031248 (Ethyl 2-methylpropanoate)

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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    1    8                                                       
CONECT    5    2    3    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031248 (Ethyl 2-methylpropanoate)

COMPND    HMDB0031248
HETATM    1  C1  UNL     1       2.898  -0.382  -0.410  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.294   0.859   0.166  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.911   0.959   0.007  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.028   0.084   0.485  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.379  -0.914   1.134  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.490   0.241   0.285  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.283  -0.858   0.913  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.874   0.358  -1.160  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.997  -0.177  -0.551  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.819  -1.267   0.247  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.513  -0.649  -1.404  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.628   0.939   1.219  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.752   1.728  -0.373  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.789   1.195   0.784  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.917  -1.164   1.911  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.319  -0.447   1.096  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.420  -1.715   0.239  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.166   1.024  -1.672  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.907   0.816  -1.177  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.997  -0.629  -1.664  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   14
CONECT    7   15   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0031248 (Ethyl 2-methylpropanoate)

CCOC(=O)C(C)C
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INCHI for HMDB0031248 (Ethyl 2-methylpropanoate)

InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
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Synonyms
Chemical FormulaC6H12O2
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
IUPAC Nameethyl 2-methylpropanoate
Traditional Nameethyl isobutyrate
CAS Registry Number97-62-1
SMILES
CCOC(=O)C(C)C
InChI Identifier
InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
InChI KeyWDAXFOBOLVPGLV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-88.2 °CNot Available
Boiling Point112.00 to 113.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3172 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.648 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003278
KNApSAcK IDC00053169
Chemspider ID7065
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7342
PDB IDNot Available
ChEBI ID87303
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000751
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.. .