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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:24 UTC
Update Date2019-07-23 06:32:29 UTC
HMDB IDHMDB0040431
Secondary Accession Numbers
  • HMDB40431
Metabolite Identification
Common NameHexyl benzoate
DescriptionHexyl benzoate, also known as fema 3691, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Hexyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Hexyl benzoate is a balsam, clean, and fresh tasting compound. Outside of the human body, Hexyl benzoate has been detected, but not quantified in, a few different foods, such as fruits, milk and milk products, and tea. This could make hexyl benzoate a potential biomarker for the consumption of these foods.
Structure
Data?1563863549
Synonyms
ValueSource
Hexyl benzoic acidGenerator
1-Hexyl benzoateHMDB
2-Ethylhexyl-4-hydroxybenzoateHMDB
Benzoic acid N-hexyl esterHMDB
Benzoic acid, hexyl esterHMDB
FEMA 3691HMDB
HexylbenzoateHMDB
Hexylester kyseliny benzooveHMDB
N-Hexyl benzoateHMDB
N-HexylbenzoateHMDB
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Namehexyl benzoate
Traditional Namebenzoic acid, hexyl ester
CAS Registry Number6789-88-4
SMILES
CCCCCCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChI KeyUUGLJVMIFJNVFH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0099 g/LALOGPS
logP4.51ALOGPS
logP4.19ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity61.16 m³·mol⁻¹ChemAxon
Polarizability24.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0bt9-9800000000-a0160de2555213049374Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-8900000000-f68dec8f8af75af595c8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9800000000-75cd7a93b063fca7a7dfSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-4900000000-6277c2ee9ea970dca1b3Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-2900000000-a8607e4d6d2c756ca304Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9800000000-dfb349b635d78bc84bcaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-3900000000-c9118a2ac789e99690ddSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0bt9-9800000000-a0160de2555213049374Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-8900000000-f68dec8f8af75af595c8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9800000000-75cd7a93b063fca7a7dfSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-4900000000-6277c2ee9ea970dca1b3Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-2900000000-a8607e4d6d2c756ca304Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9800000000-dfb349b635d78bc84bcaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-3900000000-c9118a2ac789e99690ddSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-6900000000-7e077c8cc4093cd6700bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4490000000-99d1930236fb043ddb51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9510000000-88eeb5b64224480479eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-6784dc0d27bc0f0d0b4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2390000000-0c8c27671578f1f7a21aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-4920000000-97b833b13aeef36e99e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9500000000-31b547d8a92aaefdd02cSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020164
KNApSAcK IDNot Available
Chemspider ID21738
KEGG Compound IDC14716
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23235
PDB IDNot Available
ChEBI IDNot Available
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.. .