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Octyl isobutyrate

Octyl isobutyrate structure

CAS No:
109-15-9
Formula:
C12H24O2
Chemical Name:
Octyl isobutyrate
Synonyms:
Propanoic acid,2-methyl-,octyl ester;Isobutyric acid,octyl ester;Caprylyl isobutyrate;Octyl isobutyrate;n-Octyl isobutyrate;ENT 24265;Octyl 2-methylpropanoate;n-Octyl 2-methylpropanoate;NSC 72024;Octyl isobutanoate
Categories:
Cosmetic Ingredient > Perfuming

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Description

colourless to pale yellow liquid/refreshing, herbaceous odour

Octyl 2-methyl-propionyl is a carboxylic ester.

Octyl isobutyrate Basic Attributes

Molecular Weight：

200.32

Exact Mass：

200.32

EC Number：

203-651-0

UNII：

T5819VWJ3T

NSC Number：

72024

DSSTox ID：

DTXSID6059364

HScode：

2915900090

Characteristics

PSA：

26.30000

XLogP3：

3.54610

Appearance：

colourless to pale yellow liquid/refreshing, herbaceous odour

Density：

0.8711 g/cm³ @ Temp: 20 °C

Melting Point：

-56°C (estimate)

Boiling Point：

120 °C @ Press: 10 Torr

Flash Point：

206 °F

Refractive Index：

n20/D 1.421(lit.)

Water Solubility：

1 ml in 1 ml 95% alcohol (in ethanol)

Vapor Pressure：

0.0609mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

RTECS Number：

UA2466375

Octyl isobutyrate Use and Manufacturing

Methods of Manufacturing

It is formed by esterification of isobutyric acid and octanol.

Uses

GB 2760-1996 stipulates the allowable food flavors.

Manufacturing Info：

Propanoic acid, 2-methyl-, octyl ester: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

Food Additive Classes：

Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT;

Computed Properties

Molecular Weight:200.32
XLogP3:4.5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:9
Exact Mass:200.177630004
Monoisotopic Mass:200.177630004
Topological Polar Surface Area:26.3
Heavy Atom Count:14
Complexity:141
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

1-Octanol

Isobutyric acid

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Guide of Octyl isobutyrate

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

Octyl isobutyrate

SDS

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