alpha-Methylbenzyl Butyrate - CAS 3460-44-4

Catalog:	BB022204
Product Name:	alpha-Methylbenzyl Butyrate
CAS:	3460-44-4
Synonyms:	butanoic acid 1-phenylethyl ester; 1-phenylethyl butanoate

Technical Data

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Computed Properties

IUPAC Name:	1-phenylethyl butanoate
Description:	alpha-Methylbenzyl Butyrate (CAS# 3460-44-4 ) is a useful research chemical.
Molecular Weight:	192.25
Molecular Formula:	C12H16O2
Canonical SMILES:	CCCC(=O)OC(C)C1=CC=CC=C1
InChI:	InChI=1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChI Key:	GGKADXREVJTZMF-UHFFFAOYSA-N
Boiling Point:	83-84 °C (3 mmHg)
Density:	0.99 g/cm³
Solubility:	insoluble in water; soluble in organic solvents, oils
Appearance:	Colourless oily liquid with a fruity, Floral odour
LogP:	3.09090

Publication Number	Title	Priority Date
WO-2021043585-A1	A perfume oil mixture	20190904
JP-2020099288-A	Alcohol taste beverage	20181225
WO-2019243869-A1	Protective agent for food products and the like and for curing and/or storage rooms of the same	20180619
EP-3809876-A1	Protective agent for food products and the like and for curing and/or storage rooms of the same	20180619
US-2020253857-A1	Fruit flavorings producing a yellow taste sensation	20170926

PMID	Publication Date	Title	Journal
19493341	20090603	Modelling substrate specificity and enantioselectivity for lipases and esterases by substrate-imprinted docking	BMC structural biology

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Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	192.115029749
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	192.115029749
Rotatable Bond Count:	5
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8