BENZYL SALICYLATE (CHEM004843)

Record Information
Version1.0
Creation Date2016-05-19 01:55:31 UTC
Update Date2026-08-19 04:52:29 UTC
Accession NumberCHEM004843
Identification
Common NameBENZYL SALICYLATE
ClassSmall 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 TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Benzyl salicylic acidGenerator
2-Hydroxybenzoic acid, phenylmethyl esterHMDB
Benzoic acid, 2-hydroxy-, phenylmethyl esterHMDB
Benzyl 2-hydroxybenzoateHMDB
Benzyl O-hydroxybenzoateHMDB
Benzyle salicylateHMDB
FEMA 2151HMDB
Phenylmethyl 2-hydroxybenzoateHMDB
Salicyclic acid benzyl esterHMDB
Salicyclic acid, benzyl esterHMDB
Salicylic acid, benzyl esterHMDB
Benzyl 2-hydroxybenzoic acidGenerator
Benzyl salicylateMeSH
Chemical FormulaC14H12O3
Average Molecular Mass228.243 g/mol
Monoisotopic Mass228.079 g/mol
CAS Registry Number118-58-1
IUPAC Namebenzyl 2-hydroxybenzoate
Traditional Namebenzyl salicylate
SMILESOC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1
InChI IdentifierInChI=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 KeyZCTQGTTXIYCGGC-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parento-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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.66ALOGPS
logP4.05ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity64.68 m³·mol⁻¹ChemAxon
Polarizability23.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0029818
FooDB IDFDB001029
Phenol Explorer IDNot Available
KNApSAcK IDC00035059
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBenzyl salicylate
Chemspider ID8060
ChEBI ID563619
PubChem Compound ID8363
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.