Record Information
Version1.0
Creation date2010-04-08 22:10:58 UTC
Update date2020-09-17 15:35:14 UTC
Primary IDFDB013896
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl hexanoate
DescriptionMethyl hexanoate, also known as Hexanoic acid, methyl ester, 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. Methyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Methyl hexanoate is a sweet, ether, and fresh tasting compound. It has been detected, but not quantified, in several different foods, such as garden tomato, cereals and cereal products, potato, blackberries, and pineapples. It is also present 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.
CAS Number106-70-7
Structure
Thumb
Synonyms
SynonymSource
Not AvailableNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00dl-9000000000-75aeb95245490ac946fd2015-03-01View Spectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-059f-9000000000-5fd7dd35ac31db3ce698Spectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-1c6d18f72b4323dcbb3dSpectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-00dr-9000000000-6225c83416702a604da1Spectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-001i-3900000000-0c44c168a189853c4cf6Spectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-8b4e4b7f45f5daa26918Spectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-a2223723dd919d58ae77Spectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-059f-9000000000-5fd7dd35ac31db3ce698Spectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-1c6d18f72b4323dcbb3dSpectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-00dr-9000000000-6225c83416702a604da1Spectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-001i-3900000000-0c44c168a189853c4cf6Spectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-8b4e4b7f45f5daa26918Spectrum
GC-MSMethyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-a2223723dd919d58ae77Spectrum
Predicted GC-MSMethyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054o-9100000000-5c5441910ed6871e126aSpectrum
Predicted GC-MSMethyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-9700000000-20aff68cecf4b94eb69d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053s-9300000000-2abfc6def199d6c034d02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-a14024b94794555f817a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4900000000-fbf7350bd3959c6aa41c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9700000000-8044dddb59bff9baf05c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-962e1a76813769aaa8cc2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-9100000000-81b1ddc8853975968bda2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-1642da4284db2d3c9ade2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-98e8fa5a1965a4485ed82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-21c5ae8d52f2e0f4cd332021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9000000000-c2b6445fe17cc85089a32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-20dcedc901c3e94194452021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
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
Food Biomarker OntologyNot Available
VMH 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).