Back to Compounds

Showing Compound (S)-(+)-ethyl-2-methylbutanoate (FDB029639)

Record Information
Version1.0
Creation date2011-09-26 22:53:19 UTC
Update date2025-11-19 02:58:09 UTC
Primary IDFDB029639
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-(+)-ethyl-2-methylbutanoate
DescriptionEthyl 2-methylbutyrate, also known as ethyl α-methylbutyric acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Ethyl 2-methylbutyrate.
CAS Number10307-61-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methylbutanoic acid ethyl esterChEBI
Butanoic acid, 2-methyl-, ethyl esterChEBI
Butyric acid, 2-methyl-, ethyl esterChEBI
Ethyl 2-methylbutanoateChEBI
Ethyl alpha-methylbutyrateChEBI
2-Methylbutanoate ethyl esterGenerator
Butanoate, 2-methyl-, ethyl esterGenerator
Butyrate, 2-methyl-, ethyl esterGenerator
Ethyl 2-methylbutanoic acidGenerator
Ethyl a-methylbutyrateGenerator
Ethyl a-methylbutyric acidGenerator
Ethyl alpha-methylbutyric acidGenerator
Ethyl α-methylbutyrateGenerator
Ethyl α-methylbutyric acidGenerator
Ethyl 2-methylbutyric acidGenerator
2-Methyl-ethyl ester(.+-.)-butanoic acidHMDB
2-Methyl-ethyl ester(.+/-.)-butanoic acidHMDB
Butyric acid, 2-methyl-, ethyl ester (8ci)HMDB
Ethyl 2-methyl butyrateHMDB
Ethyl alpha -methylbutyrateHMDB
FEMA 2443HMDB
Ethyl 2-methyl-butanoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility4.16 g/LALOGPS
logP2.38ALOGPS
logP1.97ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.96 m³·mol⁻¹ChemAxon
Polarizability15.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14O2
IUPAC nameethyl 2-methylbutanoate
InChI IdentifierInChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
InChI KeyHCRBXQFHJMCTLF-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C(C)CC
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • 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 Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSEthyl 2-methylbutyrate, non-derivatized, GC-MS Spectrumsplash10-0pdi-9200000000-bdeaf3cfa63daefe3b19Spectrum
GC-MSEthyl 2-methylbutyrate, non-derivatized, GC-MS Spectrumsplash10-0pdi-9200000000-bdeaf3cfa63daefe3b19Spectrum
Predicted GC-MSEthyl 2-methylbutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9100000000-c67ce7d1e083ae180d47Spectrum
Predicted GC-MSEthyl 2-methylbutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthyl 2-methylbutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3900000000-1f771d5f122d8509ac262016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053i-9300000000-9d896e54b70902ce1a562016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-929834da4bfe99de3b572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-71f2b191506baa0483352016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9800000000-ea2d1545369149cc6c652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-ea16ca910e6ea9fbf53f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-c83f92da456b78baea0e2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fba-9800000000-cc057d042e5f608aaa5a2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9100000000-93094248cf7d4c3b50b82021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-9100000000-88ec4256d75360c1f9632021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9000000000-cd986aae045be0820fb72021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-88b9f9e582718680dd722021-09-25View Spectrum
NMRNot Available
ChemSpider ID22453
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24020
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0033745
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00030220
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID10307-61-6
GoodScent IDrw1551631
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
apple
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference