Record Information
Version1.0
Creation date2010-04-08 22:09:52 UTC
Update date2019-11-27 17:19:21 UTC
Primary IDFDB011877
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 2-methylbutyrate
DescriptionEthyl 2-methylbutyrate, also known as fema 2443, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 2-methylbutyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number7452-79-1
Structure
Thumb
Synonyms
SynonymSource
Ethyl 2-methylbutyric acidGenerator
2-Methyl-ethyl ester(.+-.)-butanoic acidHMDB
2-Methyl-ethyl ester(.+/-.)-butanoic acidHMDB
2-Methylbutanoic acid ethyl esterHMDB
Butanoic acid, 2-methyl-, ethyl esterHMDB
Butyric acid, 2-methyl-, ethyl esterHMDB
Butyric acid, 2-methyl-, ethyl ester (8ci)HMDB
Ethyl 2-methyl butyrateHMDB
Ethyl 2-methylbutanoateHMDB
Ethyl alpha -methylbutyrateHMDB
Ethyl alpha-methylbutyrateHMDB
FEMA 2443HMDB
Ethyl 2-methyl-butanoic acidGenerator
Butanoic acid, 2-methyl-, ethyl ester, (.+-.)-biospider
Butanoic acid, 2-methyl-, ethyl ester, (.+/-.)-biospider
Butyric acid, 2-methyl-, ethyl ester (8CI)biospider
Ethyl α-methylbutyratebiospider
Ethyl 2-methylbutyratedb_source
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.58%; H 10.84%; O 24.58%DFC
Melting PointNot Available
Boiling PointBp 133.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.87DFC
Refractive Indexn20D 1.3964DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-9200000000-bdeaf3cfa63daefe3b19View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-9200000000-bdeaf3cfa63daefe3b19View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-c67ce7d1e083ae180d47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3900000000-1f771d5f122d8509ac26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053i-9300000000-9d896e54b70902ce1a56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-929834da4bfe99de3b57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-71f2b191506baa048335View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9800000000-ea2d1545369149cc6c65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-ea16ca910e6ea9fbf53fView in MoNA
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 IDHMDB33745
CRC / DFC (Dictionary of Food Compounds) IDDCL63-Q:HBK56-W
EAFUS ID1253
Dr. Duke IDETHYL-2-METHYL-BUTYRATE|2-METHYL-ETHYL-BUTYRATE
BIGG IDNot Available
KNApSAcK IDC00030220
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID7452-79-1
GoodScent IDrw1004871
SuperScent ID24020
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.
plum
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sharp
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. 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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).