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Isoamyl butyrate

Isoamyl butyrate structure

CAS No:
106-27-4
Formula:
C9H18O2
Chemical Name:
Isoamyl butyrate
Synonyms:
Butanoic acid,3-methylbutyl ester;Butyric acid,isopentyl ester;Isopentyl alcohol,butyrate;Isoamyl butanoate;Isoamyl butyrate;Isopentyl butyrate;3-Methylbutyl butyrate;Isoamyl butylate;Isopentyl butanoate;3-Methylbutyl n-butyrate;3-Methylbutyl butanoate;Butyric acid 3-methylbutyl ester;NSC 6548;3-Methyl-1-butyl butanoate
Categories:
Cosmetic Ingredient > Perfuming

Description

Isoamyl butyrate has a fruity, apricot, pineapple, banana, strong, characteristic odor and a sweet, corresponding taste Isoamyl Butyrate is a liquid with strongly fruity odor that occurs, for example, in banana. It is used mainly in fruit flavors. CLEAR COLOURLESS LIQUIDChEBI: The butanoate ester of isoamylol.Isoamyl Butyrate is a chemical ester of butyrate. It is a kind of flavoring agent that widely used in the preparation of a variety of fruit juice flavor, such as apricots, banana

Liquid|Colourless liquid with a fruity odour

Isoamyl butyrate is the butanoate ester of isoamylol. It has a role as a metabolite. It derives from an isoamylol.

Isoamyl butyrate Basic Attributes

Molecular Weight：

158.24

Exact Mass：

158.24

EC Number：

203-380-8

UNII：

505AFM77VU

NSC Number：

6548

DSSTox ID：

DTXSID3042059

HScode：

29156019

Characteristics

PSA：

26.3

XLogP3：

2.6

Appearance：

Liquid

Density：

0.860 g/cm³ @ Temp: 154 °C

Melting Point：

-73.2 °C

Boiling Point：

179 °C

Flash Point：

136 °F

Refractive Index：

n 20/D 1.411(lit.)

Water Solubility：

0.5g/l

Storage Conditions：

Store below +30°C.

Vapor Pressure：

1.1 hPa (20 °C)

Vapor Density：

5.45 (vs air)

Toxicity：

Reference value Abdominal cavity-Rat 2300 mg/kg

Flammability characteristics：

Combustible in case of open flame, high temperature, strong oxidant; burning emits irritating smoke

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 3272 3/PG 3

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36/37/39-24/25

RTECS Number：

ET5034000

Marks：

Storage features：

Complete packaging, light loading and unloading; warehouse ventilated, away from open flame, high temperature, and stored separately from oxidant

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Hazard Statements：

H226

GHS Classification：

|Warning|H226 (98.67%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1802 companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H226: Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

Toxicity

Toxicity class：

moderately toxic

Drug Information

MeSH Entry Terms：

isopentyl butanoate

Isoamyl butyrate Use and Manufacturing

Methods of Manufacturing

Heteropolytungstic acid catalytic method: Add 0.121mol isoamyl alcohol and 0.1lmol butyric acid, 0.15g heteropolytungstic acid, 5mL benzene and zeolite to a 100mL flask, and reflux at 122~132°C for 1.5h to obtain the finished product, ester The conversion rate can reach 97.8%. In the sulfuric acid catalytic method, isoamyl alcohol, butyric acid and sulfuric acid are successively added to the reaction kettle, and heated to reflux for several hours. After cooling, it is neutralized with 10% NaOH solution, then washed with water to neutrality, and finally dried with anhydrous calcium chloride and then distilled under reduced pressure to obtain the product. C3H7COOH+(CH3)2CHCH2CH2OH[H2SO4]→C3H7COOCH2CH2CH(CH3)2+H2O

Uses

manufacture of artficial rum and fruit essences.

Air care products

Production

< 25,000 lb

Manufacturing Info：

Butanoic acid, 3-methylbutyl ester: ACTIVE

Use Classification：

EPA Safer Chemical Functional Use Classes -> Fragrances|Safer Chemical Classes -> Yellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues|Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:158.24
XLogP3:2.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:158.130679813
Monoisotopic Mass:158.130679813
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:108
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Calcium chloride

Isoamyl alcohol

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Guide of Isoamyl butyrate

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Drug Information
Use and Manufacturing
Computed Properties
Material
Recommended Suppliers
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Isoamyl butyrate

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