Showing Compound Benzyl propionate (FDB001371)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:56 UTC

Update date

2020-02-24 19:10:22 UTC

Primary ID

FDB001371

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Benzyl propionate

Description

Benzyl 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 Number

122-63-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Benzyl propionic acid	Generator
Benzyl N-propionate	HMDB
Benzyl propanoate	HMDB
Benzyl propionate (natrual)	HMDB
Enzyl N-propionate	HMDB
FEMA 2150	HMDB
Phenylmethyl propanoate	HMDB
Phenylmethyl propionate	HMDB
Propanoic acid, phenylmethyl ester	HMDB
Propionic acid, benzyl ester	HMDB
Propionic acid, benzyl ester (6ci,7ci,8ci)	HMDB
Benzyl propanoic acid	Generator
Benzyl n-propionate	biospider
Benzyl propionate	db_source
Enzyl n-propionate	biospider
Propionic acid, benzyl ester (6CI,7CI,8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	2.47	ALOGPS
logP	2.35	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.65 m³·mol⁻¹	ChemAxon
Polarizability	18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H12O2

IUPAC name

benzyl propanoate

InChI Identifier

InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

VHOMAPWVLKRQAZ-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)OCC1=CC=CC=C1

Average Molecular Weight

164.2011

Monoisotopic Molecular Weight

164.083729628

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Cucurbitaceae

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 73.15%; H 7.37%; O 19.49%	DFC
Melting Point	Not Available
Boiling Point	Bp 222°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d15.5 1.04	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Benzyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9400000000-f4b445308e65b99d86be	Spectrum
GC-MS	Benzyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4l-7900000000-109613ef09be02e42d1a	Spectrum
GC-MS	Benzyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9700000000-01d3d763e4951c304848	Spectrum
GC-MS	Benzyl propionate, non-derivatized, GC-MS Spectrum	splash10-054o-9300000000-a80032bb114fcc1ab469	Spectrum
GC-MS	Benzyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9400000000-f4b445308e65b99d86be	Spectrum
GC-MS	Benzyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4l-7900000000-109613ef09be02e42d1a	Spectrum
GC-MS	Benzyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9700000000-01d3d763e4951c304848	Spectrum
GC-MS	Benzyl propionate, non-derivatized, GC-MS Spectrum	splash10-054o-9300000000-a80032bb114fcc1ab469	Spectrum
Predicted GC-MS	Benzyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-22008ecff63150eecc43	Spectrum
Predicted GC-MS	Benzyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4900000000-195744221b14d0e4b3bc	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9500000000-153742e483a92ea04598	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-98c0a5085b9a5550d216	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-5900000000-5871d9a5bff2968a1f72	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9600000000-6d1187842ba9653c9f5c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9100000000-da647bb2b51e7cf12c0c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-6900000000-bfa64bec85df93eaf655	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0adi-9400000000-8b19406ece0bc5fe091f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9000000000-a599fbfd0f6132fb9b47	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9200000000-4b7109f1dd5289327d3b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-b93d010869510eefd6df	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c0dd3298f33d82a756b4	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

28960

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

31219

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30063

CRC / DFC (Dictionary of Food Compounds) ID

DFP47-D:BZT26-E

EAFUS ID

333

Dr. Duke ID

BENZYL-PROPIONATE

BIGG ID

Not Available

KNApSAcK ID

C00034453

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1001771

SuperScent ID

31219

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
irritant			DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
jasmine	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
apple	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
banana	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
jam	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
strawberry	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.