Benzyl salicylate - CAS 118-58-1

Catalog:	BB004147
Product Name:	Benzyl salicylate
CAS:	118-58-1
Synonyms:	Benzoic acid, 2-hydroxy-, phenylmethyl ester; Salicylic acid, benzyl ester; Benzyl o-hydroxybenzoate; NSC 6647; Phenylmethyl 2-hydroxybenzoate; 2-Hydroxybenzoic acid phenylmethyl ester

Technical Data

IUPAC Name:	benzyl 2-hydroxybenzoate
Description:	Benzyl salicylate (CAS# 118-58-1) is an chemical compound commonly used in the cosmetic industry. Benzyl Salicylate is also found in essential oils from green tea and was shown to exhibit antioxidant and antimicrobial activity.
Molecular Weight:	228.24
Molecular Formula:	C14H12O3
Canonical SMILES:	C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
InChI:	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
Boiling Point:	320°C
Melting Point:	130.5°C
Flash Point:	137°C
Purity:	≥95%
Density:	1.1751 g/cm³
Solubility:	Soluble in Chloroform (Slightly), Methanol (Slightly), Water (Slightly)
Appearance:	Almost colorless liquid
Storage:	Store at -20°C
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00020034
LogP:	2.74920
Refractive Index:	1.5804-1.582
Stability:	Stable under recommended storage conditions
Vapor Pressure:	7.8X10-5 mm Hg at 25 °C

GHS Hazard Statement:	H317 (99.36%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P264, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P313, P337+P313, P363, P391, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
AU-2021105596-A4	Animal perfume and applicator	20210816
CN-113258140-A	Lithium secondary battery electrolyte and preparation method and application thereof	20210707
CN-113416137-A	Preparation method of benzyl salicylate	20210622
WO-2021156521-A2	Alcohol-free nanoemulsion perfume	20210615
CN-113318002-A	Anti-inflammation acne-removing composition and cosmetic	20210612

PMID	Publication Date	Title	Journal
27965148	20170401	An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens	Toxicology in vitro : an international journal published in association with BIBRA
26795242	20160401	SENS-IS, a 3D reconstituted epidermis based model for quantifying chemical sensitization potency: Reproducibility and predictivity results from an inter-laboratory study	Toxicology in vitro : an international journal published in association with BIBRA
26321725	20151201	Hydrolytic metabolism of phenyl and benzyl salicylates, fragrances and flavoring agents in foods, by microsomes of rat and human tissues	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
24004914	20131001	Simultaneous determination of the UV-filters benzyl salicylate, phenyl salicylate, octyl salicylate, homosalate, 3-(4-methylbenzylidene) camphor and 3-benzylidene camphor in human placental tissue by LC-MS/MS. Assessment of their in vitro endocrine activity	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
22458642	20120330	In vitro antiproliferative/cytotoxic activity on cancer cell lines of a cardanol and a cardol enriched from Thai Apis mellifera propolis	BMC complementary and alternative medicine

Complexity:	246
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.078644241
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	228.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2