ContaminantDB: BENZYL SALICYLATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:31 UTC

Update Date

2016-10-28 10:01:53 UTC

Accession Number

CHEM004843

Identification

Common Name

BENZYL SALICYLATE

Class

Small Molecule

Description

Benzyl salicylate is found in cloves. Benzyl salicylate is isolated from essential oils e.g. Dianthus caryophyllus, Populus, Primula species Fixative in perfumes and flavourings Benzyl salicylate is a salicylic acid benzyl ester, a chemical compound most frequently used in cosmetics. It appears as an almost colourless liquid and is rather faint or odorless in nature

Contaminant Sources

Cosmetic Chemicals
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 salicylic acid	Generator
2-Hydroxybenzoic acid, phenylmethyl ester	HMDB
Benzoic acid, 2-hydroxy-, phenylmethyl ester	HMDB
Benzyl 2-hydroxybenzoate	HMDB
Benzyl O-hydroxybenzoate	HMDB
Benzyle salicylate	HMDB
FEMA 2151	HMDB
Phenylmethyl 2-hydroxybenzoate	HMDB
Salicyclic acid benzyl ester	HMDB
Salicyclic acid, benzyl ester	HMDB
Salicylic acid, benzyl ester	HMDB
Benzyl 2-hydroxybenzoic acid	Generator
Benzyl salicylate	MeSH

Chemical Formula

C₁₄H₁₂O₃

Average Molecular Mass

228.243 g/mol

Monoisotopic Mass

228.079 g/mol

CAS Registry Number

118-58-1

IUPAC Name

benzyl 2-hydroxybenzoate

Traditional Name

benzyl salicylate

SMILES

OC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2

InChI Key

ZCTQGTTXIYCGGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Benzyloxycarbonyl
Salicylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	0.11 g/L	ALOGPS
logP	3.66	ALOGPS
logP	4.05	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.68 m³·mol⁻¹	ChemAxon
Polarizability	23.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002f-9020000000-f8a29c2088c5bdab3e78	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f1bb87f256bac665a791	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002f-9020000000-f8a29c2088c5bdab3e78	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f1bb87f256bac665a791	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9300000000-ea978c8f999b7c82ef8c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9500000000-2057479e73d11f493707	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-002r-0970000000-092256d864de5333c7eb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-000i-1920000000-941449ab5809b9673815	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0k92-9800000000-0b1d0cd1020bc374ef16	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0zfs-6900000000-93f829ad7e33b844cc33	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0390000000-ad3de2dd08a0f74845ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0ufr-0950000000-ea5bd45203af17e711b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udi-1900000000-48db7eadcf37ffb5cfc7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0900000000-19830cc271e0ceb7a4a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-052b-9800000000-472c239f18c11d2aee7b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-000j-4900000000-75374eef08d94124efab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-052b-9600000000-0d8ef15260a308fa0fbd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-052b-9600000000-6ba0f9d07240e619ec87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-7390000000-1b68eaf022948e495e48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9310000000-4df2d5af50c2b5620045	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-75fd5efee16fab949e19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2290000000-a8f183e8663a1f8f08c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002o-9630000000-cc6aa4daf9fb04374883	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-efd816c92b753927d1bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1090000000-3116bf111b9e643da926	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-054o-9300000000-6c39e1952ed1e9788d20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-f165937fc20d39fca3e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-2950000000-2744ebd279893cb34b04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9610000000-cbd65b232617f9d1e6d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9700000000-82cad6c952fb0506dda2	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

HMDB0029818

FooDB ID

FDB001029

Phenol Explorer ID

Not Available

KNApSAcK ID

C00035059

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

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 SALICYLATE (CHEM004843)

Structure for CHEM004843: BENZYL SALICYLATE