Record Information
Version1.0
Creation date2010-04-08 22:14:44 UTC
Update date2018-01-23 20:09:04 UTC
Primary IDFDB020019
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl pentanoate
DescriptionPresent in wines, Bantu beer, sake, honey, apple, banana, morello cherry, guava and other fruits. Flavouring agent Ethyl pentanoate, also commonly known as ethyl valerate, is an organic compound used in flavors. It is an ester with the molecular formula C7H14O2. This colourless liquid is poorly soluble in water but miscible with organic solvents. Ethyl pentanoate is found in many foods, some of which are sweet bay, pomes, apple, and spearmint.
CAS Number539-82-2
Structure
Thumb
Synonyms
SynonymSource
Ethyl pentanoic acidGenerator
Ethyl N-valerateHMDB
Ethyl valerateHMDB
Ethyl valerianateHMDB
FEMA 2462HMDB
N-Valeric acid ethyl esterHMDB
Pentanoic acid, ethyl esterHMDB
Valeric acid, ethyl esterHMDB
Valeric acid, ethyl ester (8ci)HMDB
Ethyl n-valeratebiospider
Ethyl pentanoatedb_source
N-valeric acid ethyl esterbiospider
Valeric acid, ethyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility3.71 g/LALOGPS
logP2.36ALOGPS
logP1.87ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.99 m³·mol⁻¹ChemAxon
Polarizability15.41 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14O2
IUPAC nameethyl pentanoate
InChI IdentifierInChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
InChI KeyICMAFTSLXCXHRK-UHFFFAOYSA-N
Isomeric SMILESCCCCC(=O)OCC
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 DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 64.58%; H 10.84%; O 24.58%DFC
Melting Point-91.2 oC
Boiling PointBp 145.1°DFC
Experimental Water Solubility2.21 mg/mL at 25 oCSUZUKI,T (1991)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.87DFC
Refractive Indexn20D 1.4004DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID10420
ChEMBL IDCHEMBL47483
KEGG Compound IDNot Available
Pubchem Compound ID10882
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40297
CRC / DFC (Dictionary of Food Compounds) IDCTS63-D:MJP66-F
EAFUS ID1319
Dr. Duke IDETHYL-N-VALERATE|ETHYL-VALERATE|ETHYL-PENTANOATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID539-82-2
GoodScent IDrw1000701
SuperScent IDNot Available
Wikipedia IDEthyl_pentanoate
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
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
yeast
  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
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
sweet
  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.
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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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).