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3-Methylbutyl 3-oxobutanoate

3-Methylbutyl 3-oxobutanoate structure

CAS No:
2308-18-1
Formula:
C9H16O3
Chemical Name:
3-Methylbutyl 3-oxobutanoate
Synonyms:
Butanoic acid,3-oxo-,3-methylbutyl ester;Acetoacetic acid,isopentyl ester;Isopentyl alcohol,acetoacetate;3-Methylbutyl 3-oxobutanoate;Isoamyl acetoacetate;Isopentyl acetoacetate;Isoamyl acetylacetate;Isoamyl 3-oxo-butanoate;3-Methyl-1-butyl 3-oxobutanoate
Categories:
Flavors and Fragrances > Synthetic Fragrances

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Description

Isoamyl acetoacetate has an ethereal, sweet, winy odor; green-apple flavor.

colourless liquid; ethereal, fruity, somewhat herbaceous, winey, fermented apple-like odour

3-Methylbutyl 3-oxobutanoate is an oxo carboxylic acid.

3-Methylbutyl 3-oxobutanoate Basic Attributes

Molecular Weight：

172.22

Exact Mass：

172.22

EC Number：

218-991-5

UNII：

4QVH533ZIY

DSSTox ID：

DTXSID80177648

HScode：

2918300090

Characteristics

PSA：

43.37000

XLogP3：

1.55480

Appearance：

colourless liquid; ethereal, fruity, somewhat herbaceous, winey, fermented apple-like odour

Density：

0.967g/cm3

Boiling Point：

90-97 °C @ Press: 8 Torr

Flash Point：

101°C

Refractive Index：

n20/D 1.429(lit.)

Water Solubility：

insoluble in water; soluble in alcohol

Vapor Pressure：

0.167mmHg at 25°C

Safety Information

hazard class code：

36/37/38

safety instructions：

26-36/37/39

Precautionary statement(s)：

P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|Aggregated GHS information provided by 88 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Methylbutyl 3-oxobutanoate Use and Manufacturing

Methods of Manufacturing

Derived from the transesterification of ethyl acetoacetate and isoamyl alcohol in the presence of sodium.

Uses

Spices for food.

Use Classification：

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

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:172.22
XLogP3:1.6
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:172.109944368
Monoisotopic Mass:172.109944368
Topological Polar Surface Area:43.4
Heavy Atom Count:12
Complexity:161
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Isoamyl alcohol

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Guide of 3-Methylbutyl 3-oxobutanoate

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

3-Methylbutyl 3-oxobutanoate

SDS

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