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Heptyl isobutyrate

Heptyl isobutyrate structure

CAS No:
2349-13-5
Formula:
C11H22O2
Chemical Name:
Heptyl isobutyrate
Synonyms:
Propanoic acid,2-methyl-,heptyl ester;Isobutyric acid,heptyl ester;Heptyl isobutyrate;ENT 21506;Heptyl isobutanoate
Categories:
Flavors and Fragrances > Synthetic Fragrances

Description

Heptyl isobutyrate has a characteristic woody odor with distinctly herbaceous, sweet undernotes and a sweet, herba- ceous, fruity and slightly warm, foral taste.

colourless to pale yellow liquid/herbaceous, woody odour

Heptyl 2-methylpropanoate is a carboxylic ester.

Heptyl isobutyrate Basic Attributes

Molecular Weight：

186.29

Exact Mass：

186.29

EC Number：

219-076-3

UNII：

FE997Z53QF

DSSTox ID：

DTXSID6062339

HScode：

2915900090

Characteristics

PSA：

26.30000

XLogP3：

3.15600

Appearance：

colourless to pale yellow liquid/herbaceous, woody odour

Density：

0.87g/cm3

Melting Point：

-57.5°C (estimate)

Boiling Point：

212 °C(lit.)

Flash Point：

183 °F

Refractive Index：

n20/D 1.418(lit.)

Water Solubility：

insoluble in water; soluble in organic solvents

Vapor Pressure：

0.158mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Heptyl isobutyrate Use and Manufacturing

Methods of Manufacturing

It is formed by direct esterification of n-heptanol and isobutyric acid.

Uses

GB 2760-1996 stipulates the permitted food spices.

Manufacturing Info：

Propanoic acid, 2-methyl-, heptyl ester: INACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT;

Computed Properties

Molecular Weight:186.29
XLogP3:4
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:8
Exact Mass:186.161979940
Monoisotopic Mass:186.161979940
Topological Polar Surface Area:26.3
Heavy Atom Count:13
Complexity:130
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Isobutyric acid

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Guide of Heptyl isobutyrate

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

Heptyl isobutyrate

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