ContaminantDB: BENZYL BENZOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:18 UTC

Update Date

2016-11-09 01:09:25 UTC

Accession Number

CHEM004823

Identification

Common Name

BENZYL BENZOATE

Class

Small Molecule

Description

A benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benylate	ChEBI
BENZOIC ACID phenylmethylester	ChEBI
Benzoic acid, benzyl ester	ChEBI
Benzoic acid, phenylmethyl ester	ChEBI
Phenylmethyl benzoate	ChEBI
Benylic acid	Generator
BENZOate phenylmethylester	Generator
Benzoate, benzyl ester	Generator
Benzoate, phenylmethyl ester	Generator
Phenylmethyl benzoic acid	Generator
Benzyl benzoic acid	Generator
Benzanil	MeSH, HMDB
Novoscabin	MeSH, HMDB
Benzemul	MeSH, HMDB
Benzylbenzoaat smeersel fna	MeSH, HMDB
Acarosan	MeSH, HMDB
Ansar	MeSH, HMDB
Acaril	MeSH, HMDB
Antiscabiosum	MeSH, HMDB
Ascabiol	MeSH, HMDB

Chemical Formula

C₁₄H₁₂O₂

Average Molecular Mass

212.244 g/mol

Monoisotopic Mass

212.084 g/mol

CAS Registry Number

120-51-4

IUPAC Name

benzyl benzoate

Traditional Name

benzyl benzoate

SMILES

O=C(OCC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

InChI Key

SESFRYSPDFLNCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzyloxycarbonyl
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 Framework

Aromatic homomonocyclic compounds

External Descriptors

benzoate ester (CHEBI:41237 )
a small molecule (CPD-6443 )

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	0.02 g/L	ALOGPS
logP	3.43	ALOGPS
logP	3.7	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-6.9	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	62.7 m³·mol⁻¹	ChemAxon
Polarizability	22.85 Å³	ChemAxon
Number of Rings	2	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)	splash10-0a4i-9600000000-053d8df1e84bfa72c807	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-7920000000-b0cd2b3fa8283d974d76	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9810000000-7d82df2148f364364d37	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9810000000-e3b80444bd7ae9437590	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-3930000000-fa4d81201ce0caa8539c	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0a4i-5910000000-c5210f9077b94a2f81e1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9300000000-b15752c1190b0242b115	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-7920000000-e4f7251f775b85f6af09	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9610000000-37d8d16fbb06548d4614	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-4920000000-a552e18b70960ed092be	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9720000000-f05c57dce7b414894a2e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9600000000-053d8df1e84bfa72c807	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-7920000000-b0cd2b3fa8283d974d76	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9810000000-7d82df2148f364364d37	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9810000000-e3b80444bd7ae9437590	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-3930000000-fa4d81201ce0caa8539c	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0a4i-5910000000-c5210f9077b94a2f81e1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9300000000-b15752c1190b0242b115	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-7920000000-e4f7251f775b85f6af09	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9610000000-37d8d16fbb06548d4614	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-4920000000-a552e18b70960ed092be	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9720000000-f05c57dce7b414894a2e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-5f1ad29b0d2e8f8a42c7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 14V, positive	splash10-0006-0910000000-6b126db6e8a8cd28cc92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 19V, positive	splash10-01pp-1900000000-fc4ec954deb254aebe43	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 27V, positive	splash10-0gwb-3900000000-fa65eef00b7716b973cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 14V, positive	splash10-03di-2950000000-d7a69cff0ba48077d60a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 19V, positive	splash10-0ik9-4920000000-7a2f3c483012572a195f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 27V, positive	splash10-1009-7900000000-35c5b4005999dda19e87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap 35V, positive	splash10-00di-0900000000-bb3de5861ac8095ebd91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-5490000000-15fa8c981873e04a4104	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9410000000-dd2fad4669879cae9bab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-ed36c8093ac8fb2fcec9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1290000000-9376f66197b6ec97a065	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0hb9-5940000000-0cd238ce8d207b3f089f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9500000000-3b482d60ff1be3b17be1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-5490000000-15fa8c981873e04a4104	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9410000000-dd2fad4669879cae9bab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-ed36c8093ac8fb2fcec9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1290000000-9376f66197b6ec97a065	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0hb9-5940000000-0cd238ce8d207b3f089f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9500000000-3b482d60ff1be3b17be1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9030000000-c8f25150658dafafac5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-ee4b5bc3c77dd45eeb37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-3519e8277ebf32f22921	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-3436b87f373d7fbcaf9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-4970000000-0f6a4e5911bddfc1a750	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9600000000-434b30b8e7982413b5fb	Spectrum