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α-Methylbenzyl butyrate

α-Methylbenzyl butyrate structure

CAS No:
3460-44-4
Formula:
C12H16O2
Chemical Name:
α-Methylbenzyl butyrate
Synonyms:
Butanoic acid,1-phenylethyl ester;Butyric acid,α-methylbenzyl ester;α-Methylbenzyl butyrate;Styralyl butyrate;α-Phenethyl butyrate;1-Phenylethyl butanoate;1-Phenylethyl butyrate;122407-72-1
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

colourless oily liquid with a fruity, floral odour

1-Phenylethyl butyrate is a carboxylic ester. It derives from a benzyl alcohol.

α-Methylbenzyl butyrate Basic Attributes

Molecular Weight：

192.25

Exact Mass：

192.25

EC Number：

222-409-5

Characteristics

PSA：

26.30000

XLogP3：

3.09090

Density：

0.9972 g/cm³ @ Temp: 20 °C

Boiling Point：

83.0-83.5 °C @ Press: 3 Torr

Flash Point：

109ºC

Refractive Index：

n20/D 1.487(lit.)

Water Solubility：

insoluble in water; soluble in organic solvents, oils|miscible at room temperature (in ethanol)

Safety Information

wgk germany：

α-Methylbenzyl butyrate Use and Manufacturing

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:192.25
XLogP3:2.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:192.115029749
Monoisotopic Mass:192.115029749
Topological Polar Surface Area:26.3
Heavy Atom Count:14
Complexity:171
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes