Cannabis Compound Database: Showing Compound Card for Benzyl benzoate (CDB005042)

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Record Information

Version

1.0

Created at

2020-04-17 19:03:28 UTC

Updated at

2020-12-07 19:11:28 UTC

CannabisDB ID

CDB005042

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Benzyl benzoate

Description

Benzyl Benzoate, also known as benylate or benylic acid, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Benzyl Benzoate is a drug which is used to kill lice and the mites responsible for the skin condition scabies. Benzyl Benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl Benzoate is a faint, sweet, and almond tasting compound. Outside of the human body, Benzyl Benzoate is found, on average, in the highest concentration within ceylon cinnamons. Benzyl Benzoate has also been detected, but not quantified in, several different foods, such as chinese chestnuts, highbush blueberries, bayberries, horseradish tree, and tinda. This could make benzyl benzoate a potential biomarker for the consumption of these foods. Benzyl benzoate is expected to be in Cannabis as all living plants are known to produce and metabolize it.

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 Weight

212.24

Monoisotopic Molecular Weight

212.0837

IUPAC Name

benzyl benzoate

Traditional Name

benzyl benzoate

CAS Registry Number

120-51-4

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Animal

Biological location:

Subcellular:

Biofluid and excreta:

Role

Industrial application:

Drug

Pharmaceutical industry:

Pharmaceutical

Household products:

Pesticide:

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	21 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.02 g/L	Not Available
logP	3.7	Not Available

Predicted Properties

Property	Value	Source
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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9600000000-053d8df1e84bfa72c807	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-7920000000-b0cd2b3fa8283d974d76	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9810000000-7d82df2148f364364d37	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9810000000-e3b80444bd7ae9437590	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-3930000000-fa4d81201ce0caa8539c	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-5910000000-c5210f9077b94a2f81e1	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-056r-9300000000-b15752c1190b0242b115	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-7920000000-e4f7251f775b85f6af09	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9610000000-37d8d16fbb06548d4614	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-4920000000-a552e18b70960ed092be	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9720000000-f05c57dce7b414894a2e	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9600000000-053d8df1e84bfa72c807	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-7920000000-b0cd2b3fa8283d974d76	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9810000000-7d82df2148f364364d37	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9810000000-e3b80444bd7ae9437590	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-3930000000-fa4d81201ce0caa8539c	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-5910000000-c5210f9077b94a2f81e1	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-056r-9300000000-b15752c1190b0242b115	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-7920000000-e4f7251f775b85f6af09	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9610000000-37d8d16fbb06548d4614	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-4920000000-a552e18b70960ed092be	Spectrum
GC-MS	Benzyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9720000000-f05c57dce7b414894a2e	Spectrum
Predicted GC-MS	Benzyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-5f1ad29b0d2e8f8a42c7	Spectrum
Predicted GC-MS	Benzyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - ESI-QFT 14V, positive	splash10-0006-0910000000-6b126db6e8a8cd28cc92	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-QFT 19V, positive	splash10-01pp-1900000000-fc4ec954deb254aebe43	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-QFT 27V, positive	splash10-0gwb-3900000000-fa65eef00b7716b973cb	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-QFT 14V, positive	splash10-03di-2950000000-d7a69cff0ba48077d60a	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-QFT 19V, positive	splash10-0ik9-4920000000-7a2f3c483012572a195f	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-QFT 27V, positive	splash10-1009-7900000000-35c5b4005999dda19e87	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap 35V, positive	splash10-00di-0900000000-bb3de5861ac8095ebd91	2020-07-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-5490000000-15fa8c981873e04a4104	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9410000000-dd2fad4669879cae9bab	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-ed36c8093ac8fb2fcec9	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1290000000-9376f66197b6ec97a065	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0hb9-5940000000-0cd238ce8d207b3f089f	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9500000000-3b482d60ff1be3b17be1	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-5490000000-15fa8c981873e04a4104	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9410000000-dd2fad4669879cae9bab	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-ed36c8093ac8fb2fcec9	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1290000000-9376f66197b6ec97a065	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0hb9-5940000000-0cd238ce8d207b3f089f	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9500000000-3b482d60ff1be3b17be1	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9030000000-c8f25150658dafafac5b	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-ee4b5bc3c77dd45eeb37	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-3519e8277ebf32f22921	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-3436b87f373d7fbcaf9c	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-4970000000-0f6a4e5911bddfc1a750	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9600000000-434b30b8e7982413b5fb	2021-10-11	View Spectrum