Record Information
Version1.0
Creation date2010-04-08 22:14:50 UTC
Update date2018-05-29 01:45:14 UTC
Primary IDFDB020164
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexyl benzoate
DescriptionPresent in fruits of apricot, lingonberry, cowberry, feijoa, peach, sapodilla and other fruitsand is) also present in Parmesan cheese, butter and black tea. Flavouring ingredient. Hexyl benzoate is found in tea, milk and milk products, and fruits.
CAS Number6789-88-4
Structure
Thumb
Synonyms
SynonymSource
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
Benzoic acid n-hexyl esterbiospider
Hexyl benzoatedb_source
N-hexyl benzoatebiospider
N-hexylbenzoatebiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H18O2
IUPAC namehexyl benzoate
InChI IdentifierInChI=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
Isomeric SMILESCCCCCCOC(=O)C1=CC=CC=C1
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.69%; H 8.79%; O 15.51%DFC
Melting PointNot Available
Boiling PointBp8.5 138°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0bt9-9800000000-a0160de2555213049374View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-8900000000-f68dec8f8af75af595c8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9800000000-75cd7a93b063fca7a7dfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-4900000000-6277c2ee9ea970dca1b3View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-2900000000-a8607e4d6d2c756ca304View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9800000000-dfb349b635d78bc84bcaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-3900000000-c9118a2ac789e99690ddView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0bt9-9800000000-a0160de2555213049374View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-8900000000-f68dec8f8af75af595c8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9800000000-75cd7a93b063fca7a7dfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-4900000000-6277c2ee9ea970dca1b3View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-2900000000-a8607e4d6d2c756ca304View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9800000000-dfb349b635d78bc84bcaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-3900000000-c9118a2ac789e99690ddView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-6900000000-7e077c8cc4093cd6700bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4490000000-99d1930236fb043ddb51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9510000000-88eeb5b64224480479eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-6784dc0d27bc0f0d0b4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2390000000-0c8c27671578f1f7a21aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-4920000000-97b833b13aeef36e99e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9500000000-31b547d8a92aaefdd02cView in MoNA
ChemSpider ID21738
ChEMBL IDCHEMBL2260717
KEGG Compound IDC14716
Pubchem Compound ID23235
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40431
CRC / DFC (Dictionary of Food Compounds) IDDBR03-V:MLL14-I
EAFUS ID1673
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1013291
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sappy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  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