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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:33:58 UTC
Update Date2019-07-23 06:05:19 UTC
HMDB IDHMDB0029980
Secondary Accession Numbers
  • HMDB29980
Metabolite Identification
Common NameHexyl acetate
DescriptionHexyl acetate, also known as N-hexyl ethanoate or hexyl acetic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hexyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Hexyl acetate is a sweet, apple, and banana tasting compound. Outside of the human body, Hexyl acetate is found, on average, in the highest concentration within highbush blueberries. Hexyl acetate has also been detected, but not quantified in, several different foods, such as alcoholic beverages, pears, oats, roman camomiles, and sweet cherries. This could make hexyl acetate a potential biomarker for the consumption of these foods. The acetate ester of hexan-1-ol.
Structure
Data?1563861919
Synonyms
ValueSource
N-Hexyl ethanoateChEBI
N-Hexyl ethanoic acidGenerator
Hexyl acetic acidGenerator
1-Hexyl acetateHMDB
1-Octanamine, hydrochlorideHMDB
Acetate C6HMDB
Acetic acid N-hexyl esterHMDB
Acetic acid, hexyl esterHMDB
FEMA 2565HMDB
Hexyl alcohol, acetateHMDB
Hexyl ester OF acetic acidHMDB
Hexyl ethanoateHMDB
Methylamyl acetateHMDB
N-Hexyl acetateHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Namehexyl acetate
Traditional Namehexyl acetate
CAS Registry Number142-92-7
SMILES
CCCCCCOC(C)=O
InChI Identifier
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
InChI KeyAOGQPLXWSUTHQB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-81 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.51 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP3.02ALOGPS
logP2.14ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.49 m³·mol⁻¹ChemAxon
Polarizability17.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-a501dc38f24dd902d772Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-8bde2be982cc06c303c6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a5c-9000000000-6b68e54666d458c23e6bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9000000000-d6e7e57e88fb673af069Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-88601f99d038175f4279Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-a501dc38f24dd902d772Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-8bde2be982cc06c303c6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a5c-9000000000-6b68e54666d458c23e6bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9000000000-d6e7e57e88fb673af069Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-88601f99d038175f4279Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-3491fb3e8a6ab76ee998Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-28caa8bae540fff6cabfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9200000000-18516c816e1df27baa97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-1a25a9f1204ec52e74dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-5900000000-c31f6fce2a7579cc03ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9300000000-50527105286023147ccaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-898dec7fbf687dff6f20Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-f72b4cda7606150aa804Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Children (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Children (1-13 years old)Bothautism details
FecesDetected but not Quantified Children (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001267
KNApSAcK IDC00035701
Chemspider ID8568
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexyl_acetate
METLIN IDNot Available
PubChem Compound8908
PDB IDNot Available
ChEBI ID87510
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .