Record Information
Version1.0
Creation date2010-04-08 22:04:55 UTC
Update date2015-07-20 21:39:45 UTC
Primary IDFDB001326
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl isovalerate
DescriptionFound in fruits and vegetables e.g. apple, banana, melon, strawberry, pineapple, blackberries and celery. Used in fruit aroma compositions. Flavouring ingredient
CAS Number108-64-5
Structure
Thumb
Synonyms
SynonymSource
3-Methylbutanoic acid ethyl esterbiospider
3-Methylbutyric acid ethyl esterbiospider
Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI)biospider
Ethyl 3-methylbutanoatedb_source
Ethyl 3-methylbutyratebiospider
Ethyl beta-methylbutyratebiospider
Ethyl iso-pentanoatebiospider
Ethyl isopentanoatebiospider
Ethyl isovaleratedb_source
Ethyl isovalerianatebiospider
Ethylisovaleratebiospider
FEMA 2463db_source
Isovaleric acid, ethyl esterbiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 KeyInChIKey=PPXUHEORWJQRHJ-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CC(C)C
Average Molecular Weight130
Monoisotopic Molecular Weight130
Classification
DescriptionThis compound belongs to the class of chemical entities known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassFatty Acyls
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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9000000000-131dee797c5fc67efffbView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-9000000000-2e5a458a237911c47c6aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a73-9000000000-c1b7378681f97f4f6e00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-6900000000-8ba1d1c1f966ad17dca5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9100000000-eed32a90ffaed5691eaeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-4aa67dd97a013a36b699View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-8900000000-e5224d86eecfb1c05567View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-9300000000-52d42ab52ca889399d3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5d-9000000000-9371873aec37f0034169View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0550-9000000000-fe91c2131284961ab91bView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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
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).