Record Information
Version1.0
Creation date2010-04-08 22:10:58 UTC
Update date2018-01-23 19:31:21 UTC
Primary IDFDB013896
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl hexanoate
DescriptionPresent in wine grapes, melon, raspberry, blackberry, plum, quince, apple brandy, wines, Bourbon vanilla, coffee, black tea, potato, tomato, cheeses, rye bread, meats and other foodstuffs. Flavouring agent. Methyl hexanoate is found in many foods, some of which are milk and milk products, fruits, pineapple, and apple.
CAS Number106-70-7
Structure
Thumb
Synonyms
SynonymSource
Caproic acid, methyl esterChEBI
Hexanoic acid, methyl esterChEBI
Methyl caproateChEBI
Methyl capronateChEBI
Methyl hexoateChEBI
Methyl hexylateChEBI
Methyl N-hexanoateChEBI
Caproate, methyl esterGenerator
Hexanoate, methyl esterGenerator
Methyl caproic acidGenerator
Methyl capronic acidGenerator
Methyl hexoic acidGenerator
Methyl hexylic acidGenerator
Methyl N-hexanoic acidGenerator
Methyl hexanoic acidGenerator
Caproic acid methyl esterHMDB
FEMA 2708HMDB
Hexanoic acid,methyl esterHMDB
Methyl ester OF hexanoic acidHMDB
Methyl N-hexoateHMDB
N-Caproic acid methyl esterHMDB
Hexanoic acid methyl esterHMDB
Methyl ester of hexanoic acidbiospider
Methyl hexanoatedb_source
Methyl n-hexanoatebiospider
Methyl n-hexoatebiospider
N-caproic acid methyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility2.24 g/LALOGPS
logP2.38ALOGPS
logP1.96ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.84 m³·mol⁻¹ChemAxon
Polarizability15.27 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14O2
IUPAC namemethyl hexanoate
InChI IdentifierInChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
InChI KeyNUKZAGXMHTUAFE-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)OC
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
Classification
Description belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl 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 PointFp -71°DFC
Boiling PointBp15 52°DFC
Experimental Water Solubility1.33 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd244 0.89DFC
Refractive Indexn20D 1.4049DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-059f-9000000000-5fd7dd35ac31db3ce698View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-1c6d18f72b4323dcbb3dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-9000000000-6225c83416702a604da1View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-3900000000-0c44c168a189853c4cf6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-8b4e4b7f45f5daa26918View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-a2223723dd919d58ae77View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-059f-9000000000-5fd7dd35ac31db3ce698View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-1c6d18f72b4323dcbb3dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-9000000000-6225c83416702a604da1View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-3900000000-0c44c168a189853c4cf6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-8b4e4b7f45f5daa26918View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-a2223723dd919d58ae77View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9100000000-5c5441910ed6871e126aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-9700000000-20aff68cecf4b94eb69dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053s-9300000000-2abfc6def199d6c034d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-a14024b94794555f817aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4900000000-fbf7350bd3959c6aa41cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9700000000-8044dddb59bff9baf05cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-962e1a76813769aaa8ccView in MoNA
MSMass Spectrum (Electron Ionization)splash10-00dl-9000000000-75aeb95245490ac946fdView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7536
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7824
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35238
CRC / DFC (Dictionary of Food Compounds) IDJJQ79-J:JJQ77-H
EAFUS ID2357
Dr. Duke IDCAPROIC-ACID-METHYL-ESTER|METHYL-CAPROATE|HEXANOIC-ACID-METHYL-ESTER|METHYL-HEXANOATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID106-70-7
GoodScent IDrw1008741
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
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
perfumery48318 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
fresh
  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. 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.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ether
  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).