ContaminantDB: BENZYL PROPIONATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:30 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004842

Identification

Common Name

BENZYL PROPIONATE

Class

Small Molecule

Description

Benzyl propionate is found in muskmelon. Benzyl propionate is used in fruit flavouring

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₀H₁₂O₂

Average Molecular Mass

164.201 g/mol

Monoisotopic Mass

164.084 g/mol

CAS Registry Number

122-63-4

IUPAC Name

benzyl propanoate

Traditional Name

benzyl propionate

SMILES

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

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

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.

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9400000000-f4b445308e65b99d86be	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-7900000000-109613ef09be02e42d1a	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0a4l-9700000000-01d3d763e4951c304848	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-054o-9300000000-a80032bb114fcc1ab469	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9400000000-f4b445308e65b99d86be	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-7900000000-109613ef09be02e42d1a	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0a4l-9700000000-01d3d763e4951c304848	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-054o-9300000000-a80032bb114fcc1ab469	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-22008ecff63150eecc43	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4900000000-195744221b14d0e4b3bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9500000000-153742e483a92ea04598	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-98c0a5085b9a5550d216	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-5900000000-5871d9a5bff2968a1f72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9600000000-6d1187842ba9653c9f5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9100000000-da647bb2b51e7cf12c0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-6900000000-bfa64bec85df93eaf655	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0adi-9400000000-8b19406ece0bc5fe091f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9000000000-a599fbfd0f6132fb9b47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9200000000-4b7109f1dd5289327d3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-b93d010869510eefd6df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c0dd3298f33d82a756b4	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0030063

FooDB ID

FDB001371

Phenol Explorer ID

Not Available

KNApSAcK ID

C00034453

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

28960

ChEBI ID

Not Available

PubChem Compound ID

31219

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

BENZYL PROPIONATE (CHEM004842)

Structure for CHEM004842: BENZYL PROPIONATE