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Showing Compound Benzyl propionate (FDB001371)

Record Information
Version1.0
Creation date2010-04-08 22:04:56 UTC
Update date2020-02-24 19:10:22 UTC
Primary IDFDB001371
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzyl propionate
DescriptionBenzyl propionate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl propionate is a sweet, apple, and balsam tasting compound. Benzyl propionate has been detected, but not quantified in, muskmelons (Cucumis melo). This could make benzyl propionate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzyl propionate.
CAS Number122-63-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Benzyl propionic acidGenerator
Benzyl N-propionateHMDB
Benzyl propanoateHMDB
Benzyl propionate (natrual)HMDB
Enzyl N-propionateHMDB
FEMA 2150HMDB
Phenylmethyl propanoateHMDB
Phenylmethyl propionateHMDB
Propanoic acid, phenylmethyl esterHMDB
Propionic acid, benzyl esterHMDB
Propionic acid, benzyl ester (6ci,7ci,8ci)HMDB
Benzyl propanoic acidGenerator
Benzyl n-propionatebiospider
Benzyl propionatedb_source
Enzyl n-propionatebiospider
Propionic acid, benzyl ester (6CI,7CI,8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP2.47ALOGPS
logP2.35ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.65 m³·mol⁻¹ChemAxon
Polarizability18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O2
IUPAC namebenzyl propanoate
InChI IdentifierInChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyVHOMAPWVLKRQAZ-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OCC1=CC=CC=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
Classification
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
  • 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
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointNot Available
Boiling PointBp 222°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.5 1.04DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSBenzyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a4l-9400000000-f4b445308e65b99d86beSpectrum
GC-MSBenzyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a4l-7900000000-109613ef09be02e42d1aSpectrum
GC-MSBenzyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a4l-9700000000-01d3d763e4951c304848Spectrum
GC-MSBenzyl propionate, non-derivatized, GC-MS Spectrumsplash10-054o-9300000000-a80032bb114fcc1ab469Spectrum
GC-MSBenzyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a4l-9400000000-f4b445308e65b99d86beSpectrum
GC-MSBenzyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a4l-7900000000-109613ef09be02e42d1aSpectrum
GC-MSBenzyl propionate, non-derivatized, GC-MS Spectrumsplash10-0a4l-9700000000-01d3d763e4951c304848Spectrum
GC-MSBenzyl propionate, non-derivatized, GC-MS Spectrumsplash10-054o-9300000000-a80032bb114fcc1ab469Spectrum
Predicted GC-MSBenzyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-22008ecff63150eecc43Spectrum
Predicted GC-MSBenzyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-195744221b14d0e4b3bc2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9500000000-153742e483a92ea045982015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-98c0a5085b9a5550d2162015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-5900000000-5871d9a5bff2968a1f722015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9600000000-6d1187842ba9653c9f5c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9100000000-da647bb2b51e7cf12c0c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-6900000000-bfa64bec85df93eaf6552021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0adi-9400000000-8b19406ece0bc5fe091f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9000000000-a599fbfd0f6132fb9b472021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9200000000-4b7109f1dd5289327d3b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-b93d010869510eefd6df2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c0dd3298f33d82a756b42021-09-22View Spectrum
NMRNot Available
ChemSpider ID28960
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID31219
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30063
CRC / DFC (Dictionary of Food Compounds) IDDFP47-D:BZT26-E
EAFUS ID333
Dr. Duke IDBENZYL-PROPIONATE
BIGG IDNot Available
KNApSAcK IDC00034453
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001771
SuperScent ID31219
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 / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
irritantDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
jasmine
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
apple
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
banana
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
jam
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
strawberry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).