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Methyl 4-phenylbutyrate

Methyl 4-phenylbutyrate structure

CAS No:
2046-17-5
Formula:
C11H14O2
Chemical Name:
Methyl 4-phenylbutyrate
Synonyms:
Benzenebutanoic acid,methyl ester;Butyric acid,4-phenyl-,methyl ester;Methyl 4-phenylbutyrate;Methyl 4-phenylbutanoate;NSC 133895;Methyl benzenebutanoate;4-Phenylbutyric acid methyl ester
Categories:
Flavors and Fragrances > Synthetic Fragrances

Description

Methyl 4-phenylbutyrate has a powerful, sweet, fruity, floral odor. The flavor becomes extremely sweet and fruity at concentrations below 10 ppm

Colourless liquid; Powerful, sweet, fruity, honey, floral aroma

Methyl 4-phenylbutanoate is a fatty acid methyl ester.

Methyl 4-phenylbutyrate Basic Attributes

Molecular Weight：

178.23

Exact Mass：

178.23

EC Number：

218-067-1

UNII：

YMR11U800F

NSC Number：

133895

DSSTox ID：

DTXSID90174421

Characteristics

PSA：

26.30000

XLogP3：

2.18230

Appearance：

Colourless liquid; Powerful, sweet, fruity, honey, floral aroma

Density：

1.016 g/cm3

Melting Point：

78ºC

Boiling Point：

181 °C @ Press: 18 Torr

Flash Point：

112ºC

Refractive Index：

1.499

Water Solubility：

Soluble in oils; Slightly soluble in water

Vapor Pressure：

0.0133mmHg at 25°C

Methyl 4-phenylbutyrate Use and Manufacturing

Methods of Manufacturing

It is directly esterified by γ-phenylbutyric acid and methanol.

Uses

GB 2760-1996 stipulates that it is temporarily allowed to use food spices.

Use Classification：

Food additives -> Flavoring Agents|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:178.23
XLogP3:2.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:178.099379685
Monoisotopic Mass:178.099379685
Topological Polar Surface Area:26.3
Heavy Atom Count:13
Complexity:148
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of Methyl 4-phenylbutyrate

Description
Basic Attributes
Characteristics
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

Methyl 4-phenylbutyrate

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