Benzyl acetate - CAS 140-11-4

Technical Data

IUPAC Name:	benzyl acetate
Description:	Benzyl acetate (CAS# 140-11-4) is found naturally in many flowers, It has pleasant sweet aroma reminiscent of jasmine, and thus is used widely in perfumery industry, and also as a flavouring agent. It is also used as a solvent.
Molecular Weight:	150.17
Molecular Formula:	C9H10O2
Canonical SMILES:	CC(=O)OCC1=CC=CC=C1
InChI:	InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChI Key:	QUKGYYKBILRGFE-UHFFFAOYSA-N
Boiling Point:	206 °C
Melting Point:	-51°C
Flash Point:	102°C
Purity:	99 %
Density:	1.055 g/cm³
Appearance:	Colorless liquid with an odor of pears.
Storage:	Sealed in dry, Room Temperature
Decomposition:	When heated to decomposition it emits irritating fumes
MDL:	MFCD00008712
LogP:	1.74970
Refractive Index:	1.501-1.503
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	23 mm Hg ( 110 °C)

GHS Hazard Statement:	H412 (91.98%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement:	P273, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-113462471-A	Plastic particle flavoring essence and preparation method thereof	20210705
US-2021046141-A1	Formulation of saffron and a method of preparation thereof	20201102
US-10987657-B1	Gold supported yttrium oxide nanorods and methods of use thereof	20200923
US-11033516-B1	Combination therapies with disulfiram	20200918
CN-112106652-A	Method for screening good variety of fragrant lotus flower fragrance	20200915

PMID	Publication Date	Title	Journal
22894167	20120927	Driving force dependence of charge recombination in reactive and nonreactive solvents	The journal of physical chemistry. A
22387848	20120901	Fragrance material review on benzyl acetate	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
22218335	20120401	The catalytic efficiency of lipase in a novel water-in-[Bmim][PF6] microemulsion stabilized by both AOT and Triton X-100	Colloids and surfaces. B, Biointerfaces
22332880	20120314	Grape contribution to wine aroma: production of hexyl acetate, octyl acetate, and benzyl acetate during yeast fermentation is dependent upon precursors in the must	Journal of agricultural and food chemistry
22384116	20120101	Herbivory by a Phloem-feeding insect inhibits floral volatile production	PloS one

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	150.068079557
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	150.068079557
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2