Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:14:41 UTC
Update date2018-05-29 01:43:57 UTC
Primary IDFDB019921
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl hexanoate
DescriptionFound in many fruits, clove bud, corn oil, Camembert cheese, milk, fruit brandies, sparkling wine and Bourbon vanilla. It is used in perfumes and fruit flavours
CAS Number123-66-0
Structure
Thumb
Synonyms
SynonymSource
Caproic acid ethyl esterChEBI
Ethyl caproateChEBI
Ethyl ester OF hexanoic acidChEBI
Ethyl hexoateChEBI
Ethyl N-hexanoatChEBI
Hexanoic acid ethyl esterChEBI
N-Caproic acid ethyl esterChEBI
Caproate ethyl esterGenerator
Ethyl caproic acidGenerator
Ethyl ester OF hexanoateGenerator
Ethyl hexoic acidGenerator
Hexanoate ethyl esterGenerator
N-Caproate ethyl esterGenerator
Ethyl hexanoic acidGenerator
Acetic acid, butyl-, ethyl esterHMDB
Caproic acid ethylesterHMDB
Capronic ether absoluteHMDB
Ethyl butyl acetateHMDB
Ethyl butyl acetate (dot)HMDB
Ethyl hexanoate (caproate)HMDB
Ethyl N-hexanoateHMDB
FEMA 2439HMDB
Hexanoic acid, ethyl esterHMDB
Hexanoic acid, ethyl ester, mixt. with soybean oil epoxideHMDB
Ethyl ester of hexanoic acidbiospider
Ethyl hexanoatedb_source
Ethyl n-hexanoatebiospider
N-caproic acid ethyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.16 g/LALOGPS
logP2.92ALOGPS
logP2.31ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.59 m³·mol⁻¹ChemAxon
Polarizability17.32 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H16O2
IUPAC nameethyl hexanoate
InChI IdentifierInChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
InChI KeySHZIWNPUGXLXDT-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)OCC
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.63%; H 11.18%; O 22.19%DFC
Melting PointMp -67.5°DFC
Boiling PointBp2 27°DFC
Experimental Water Solubility0.629 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 1.4073DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01rl-9000000000-c4a428f4af3678af55b5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01tl-9000000000-b511103509087502c6dfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01rl-9000000000-c4a428f4af3678af55b5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01tl-9000000000-b511103509087502c6dfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fu-9000000000-3f4b554f930a16c91f85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-5900000000-1d6e0542ed766431edd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-ea176c85160cde938be4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-f08ba8bdf4f45654e5e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-7900000000-58755a27868e3915af73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9300000000-c8e3af4a4f844e662a58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9000000000-a50363e5c24481fa9a2dView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID29005
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID31265
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40209
CRC / DFC (Dictionary of Food Compounds) IDJJQ79-J:MGD78-H
EAFUS ID1213
Dr. Duke IDETHYL-HEXANOATE|ETHYL-CAPROATE|HEXANOIC-ACID-ETHYL-ESTER
BIGG IDNot Available
KNApSAcK IDC00035612
HET IDNot Available
Flavornet ID123-66-0
GoodScent IDrw1004811
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 peel
  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.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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.
banana
  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).