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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:18 UTC
Update Date2023-02-21 17:21:42 UTC
HMDB IDHMDB0032176
Secondary Accession Numbers
  • HMDB32176
Metabolite Identification
Common NameBenzyl hexanoate
DescriptionBenzyl hexanoate, also known as benzyl caproate, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on Benzyl hexanoate.
Structure
Data?1677000102
Synonyms
ValueSource
Benzyl hexanoic acidGenerator
Benzyl caproateHMDB
Benzyl N-hexanoateHMDB
Hexanoic acid, phenylmethyl esterHMDB
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Namebenzyl hexanoate
Traditional Namebenzyl hexanoate
CAS Registry Number6938-45-0
SMILES
CCCCCC(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3
InChI KeyHRSXWUSONDBHSP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP4.11ALOGPS
logP3.68ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity60.46 m³·mol⁻¹ChemAxon
Polarizability24.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.6631661259
DarkChem[M-H]-148.20131661259
DeepCCS[M+H]+149.99630932474
DeepCCS[M-H]-146.16730932474
DeepCCS[M-2H]-183.49330932474
DeepCCS[M+Na]+159.15730932474
AllCCS[M+H]+148.532859911
AllCCS[M+H-H2O]+144.732859911
AllCCS[M+NH4]+152.032859911
AllCCS[M+Na]+153.132859911
AllCCS[M-H]-152.932859911
AllCCS[M+Na-2H]-153.732859911
AllCCS[M+HCOO]-154.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl hexanoateCCCCCC(=O)OCC1=CC=CC=C12089.4Standard polar33892256
Benzyl hexanoateCCCCCC(=O)OCC1=CC=CC=C11534.3Standard non polar33892256
Benzyl hexanoateCCCCCC(=O)OCC1=CC=CC=C11568.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-ee77375216f2346e20332017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl hexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl hexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 10V, Positive-QTOFsplash10-0a4l-9160000000-1019b4655af0012f728b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 20V, Positive-QTOFsplash10-0006-9100000000-26864ab676bb51bfe0812016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 40V, Positive-QTOFsplash10-0006-9000000000-9bff469ea60d11eb16cd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 10V, Negative-QTOFsplash10-0a4j-7290000000-d5fdf93f1c23f8f06e4d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 20V, Negative-QTOFsplash10-05mk-9520000000-d00ced71e33f19cfcd6e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 40V, Negative-QTOFsplash10-004l-9100000000-2b3f9b99d8114b47c9072016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 10V, Positive-QTOFsplash10-0006-9000000000-6f837dd89d753920c87f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 20V, Positive-QTOFsplash10-0006-9000000000-10b20d7f6e333eba26092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 40V, Positive-QTOFsplash10-0006-9000000000-cc8057bb9cf269cd9e7a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 10V, Negative-QTOFsplash10-0a4i-5950000000-72162fabaa3bdb0ec91b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 20V, Negative-QTOFsplash10-0a6u-9200000000-01244394e9f15d709abb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl hexanoate 40V, Negative-QTOFsplash10-0ar3-9000000000-f586b1c8eec0539975c92021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB009017
KNApSAcK IDC00035911
Chemspider ID21852
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23367
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .