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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:17 UTC
Update Date2023-02-21 17:21:18 UTC
HMDB IDHMDB0031761
Secondary Accession Numbers
  • HMDB31761
Metabolite Identification
Common NamePropyl benzoate
DescriptionPropyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Propyl benzoate is a balsam and nutty tasting compound. Propyl benzoate has been detected, but not quantified in, cloves (Syzygium aromaticum) and milk and milk products. This could make propyl benzoate a potential biomarker for the consumption of these foods. Propyl benzoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Propyl benzoate.
Structure
Data?1677000078
Synonyms
ValueSource
Benzoic acid N-propyl esterChEBI
Benzoic acid propyl esterChEBI
Benzoic acid, propyl esterChEBI
N-Propyl benzenecarboxylateChEBI
N-Propyl benzoateChEBI
Propyl benzenecarboxylateChEBI
Benzoate N-propyl esterGenerator
Benzoate propyl esterGenerator
Benzoate, propyl esterGenerator
N-Propyl benzenecarboxylic acidGenerator
N-Propyl benzoic acidGenerator
Propyl benzenecarboxylic acidGenerator
Propyl benzoic acidGenerator
Benzoate de propyleHMDB
FEMA 2931HMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Namepropyl benzoate
Traditional Namepropyl benzoate
CAS Registry Number2315-68-6
SMILES
CCCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyUDEWPOVQBGFNGE-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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-51 - -52 °CNot Available
Boiling Point229.00 to 231.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.35 mg/mL at 25 °CNot Available
LogP3.01Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.92ALOGPS
logP2.86ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.36 m³·mol⁻¹ChemAxon
Polarizability18.34 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]+136.66831661259
DarkChem[M-H]-134.7831661259
DeepCCS[M+H]+137.89930932474
DeepCCS[M-H]-134.06830932474
DeepCCS[M-2H]-171.67230932474
DeepCCS[M+Na]+147.21130932474
AllCCS[M+H]+135.732859911
AllCCS[M+H-H2O]+131.432859911
AllCCS[M+NH4]+139.832859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-137.832859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl benzoateCCCOC(=O)C1=CC=CC=C11867.6Standard polar33892256
Propyl benzoateCCCOC(=O)C1=CC=CC=C11268.6Standard non polar33892256
Propyl benzoateCCCOC(=O)C1=CC=CC=C11306.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-1900000000-4f4f18eff7fed779adb52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-5900000000-9bb9653d1a55e70922dd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-4900000000-3596c3602c8702e29f432017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-3900000000-ce49dd0a4c304d8d369e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-08fr-1900000000-964684149ba1c24af7d92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate CI-B (Non-derivatized)splash10-014i-0900000000-4768f3e9c38e952100292017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0adi-6900000000-c444962e468bef6ef5f82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-1900000000-4f4f18eff7fed779adb52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-5900000000-9bb9653d1a55e70922dd2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-4900000000-3596c3602c8702e29f432018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-3900000000-ce49dd0a4c304d8d369e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-08fr-1900000000-964684149ba1c24af7d92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate CI-B (Non-derivatized)splash10-014i-0900000000-4768f3e9c38e952100292018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0adi-6900000000-c444962e468bef6ef5f82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl benzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-c6ccb33d5a00cbccd6632017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl benzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl benzoate 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 - Propyl benzoate 10V, Positive-QTOFsplash10-014i-2900000000-4953036fb00e0cfe5d262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 20V, Positive-QTOFsplash10-052f-9600000000-6a123e589de2ad00911c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 40V, Positive-QTOFsplash10-052f-9500000000-43edfe2a3103f68c0c542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 10V, Negative-QTOFsplash10-03di-1900000000-a5f4374a2251b90d28e22016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 20V, Negative-QTOFsplash10-00fr-4900000000-9cc0cf12229f0359c6792016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 40V, Negative-QTOFsplash10-004i-9400000000-6e7e9f99aabacc1328d12016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 10V, Negative-QTOFsplash10-03di-1900000000-abcbe6944dd9d68745772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 20V, Negative-QTOFsplash10-00b9-9500000000-f18af21a55618a0316582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 40V, Negative-QTOFsplash10-004i-9000000000-fc58e0949de9ca4842ff2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 10V, Positive-QTOFsplash10-0629-2900000000-e83ce1807cf9be28f2872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 20V, Positive-QTOFsplash10-0a6r-5900000000-57bf09907cbbd5da44872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 40V, Positive-QTOFsplash10-056r-9700000000-9692d29b953d7167a1a12021-09-25Wishart 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 IDFDB008434
KNApSAcK IDC00056088
Chemspider ID15965
KEGG Compound IDNot Available
BioCyc IDCPD-19959
BiGG IDNot Available
Wikipedia LinkPropyl_benzoate
METLIN IDNot Available
PubChem Compound16846
PDB IDNot Available
ChEBI ID156072
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034001
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.. .