Record Information
Version1.0
Creation date2010-04-08 22:04:55 UTC
Update date2019-11-26 02:56:19 UTC
Primary IDFDB001326
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl isovalerate
DescriptionEthyl isovalerate, also known as ethyl isopentanoate, 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 isovalerate.
CAS Number108-64-5
Structure
Thumb
Synonyms
SynonymSource
Ethyl 3-methylbutyrateChEBI
Ethyl beta-methylbutyrateChEBI
Ethyl isopentanoateChEBI
Ethyl 3-methylbutyric acidGenerator
Ethyl b-methylbutyrateGenerator
Ethyl b-methylbutyric acidGenerator
Ethyl beta-methylbutyric acidGenerator
Ethyl β-methylbutyrateGenerator
Ethyl β-methylbutyric acidGenerator
Ethyl isopentanoic acidGenerator
Ethyl isovaleric acidGenerator
3-Methylbutanoic acid ethyl esterHMDB
3-Methylbutyric acid ethyl esterHMDB
Butyric acid, 3-methyl-, ethyl ester (6ci,7ci,8ci)HMDB
Ethyl 3-methylbutanoateHMDB
Ethyl iso-pentanoateHMDB
Ethyl isovalerianateHMDB
EthylisovalerateHMDB
FEMA 2463HMDB
Isovaleric acid, ethyl esterHMDB
Ethyl 3-methyl-butanoic acidGenerator
Ethyl isovalerateMeSH
Ethyl 3-methyl butanoic acidGenerator
Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility4.05 g/LALOGPS
logP2.21ALOGPS
logP1.71ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.94 m³·mol⁻¹ChemAxon
Polarizability14.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14O2
IUPAC nameethyl 3-methylbutanoate
InChI IdentifierInChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChI KeyPPXUHEORWJQRHJ-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CC(C)C
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

Biological role:

Industrial application:

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 PointMp -99.3°DFC
Boiling PointBp 134.7°DFC
Experimental Water Solubility2 mg/mL at 20 oCRIDDICK,JA et al. (1986)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.3962DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0550-9000000000-fe91c2131284961ab91bSpectrum
GC-MSEthyl isovalerate, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-131dee797c5fc67efffbSpectrum
GC-MSEthyl isovalerate, non-derivatized, GC-MS Spectrumsplash10-002r-9000000000-2e5a458a237911c47c6aSpectrum
GC-MSEthyl isovalerate, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-131dee797c5fc67efffbSpectrum
GC-MSEthyl isovalerate, non-derivatized, GC-MS Spectrumsplash10-002r-9000000000-2e5a458a237911c47c6aSpectrum
Predicted GC-MSEthyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a73-9000000000-c1b7378681f97f4f6e00Spectrum
Predicted GC-MSEthyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-6900000000-8ba1d1c1f966ad17dca5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9100000000-eed32a90ffaed5691eaeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-4aa67dd97a013a36b699Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-8900000000-e5224d86eecfb1c05567Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-9300000000-52d42ab52ca889399d3dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5d-9000000000-9371873aec37f0034169Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052o-9100000000-766f5583c2402ffa0e2cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-2aebc9e53f59ab2f7170Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-60a8c2b40ca14ed3bcc8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-7900000000-83afa7944c4e41de10adSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-d45b079d526eaee5b551Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-80702d1ca5b1addba359Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC12290
Pubchem Compound ID7945
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30028
CRC / DFC (Dictionary of Food Compounds) IDBZM14-Q:BZM16-S
EAFUS ID1240
Dr. Duke IDETHYL-3-METHYLBUTYRATE|ETHYL-ISOVALERATE|ISOVALERIC-ACID-ETHYL-ESTER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID108-64-5
GoodScent IDrw1007041
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 / Bioactivities
DescriptorIDDefinitionReference
cancer preventive35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruit
  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
fruity
  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.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tutti frutti
  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).