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Propyl isovalerate

Propyl isovalerate structure

CAS No:
557-00-6
Formula:
C8H16O2
Chemical Name:
Propyl isovalerate
Synonyms:
Butanoic acid,3-methyl-,propyl ester;Isovaleric acid,propyl ester;Propyl isovalerate;Propyl 3-methylbutyrate;Propyl 3-methylbutanoate
Categories:
Specialty Chemicals

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Description

Propyl isovalerate has a fruity odor and a bittersweet flavor similar to apple.

colourless, mobile liquid/fruity odour

Propyl 3-methylbutanoate is a fatty acid ester.

Propyl isovalerate Basic Attributes

Molecular Weight：

144.211

Exact Mass：

144.21

EC Number：

209-148-2

UNII：

802KM69CKR

DSSTox ID：

DTXSID70204230

Characteristics

PSA：

26.30000

XLogP3：

2.65

Appearance：

colourless, mobile liquid/fruity odour

Density：

0.9±0.1 g/cm3

Melting Point：

-63.35°C (estimate)

Boiling Point：

155.9 °C

Flash Point：

46.7±8.3 °C

Refractive Index：

1.411

Water Solubility：

soluble in organic solvents, alcohol; insoluble in water

Storage Conditions：

Limited shelf life. Check date on label.

Vapor Pressure：

2.59 mmHg

Safety Information

Transport codes：

UN 3272 3/PG 3

wgk germany：

hazard class code：

R10

safety instructions：

RTECS Number：

NY1512000

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 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1488 companies from 1 notifications to the ECHA C&L Inventory.

Propyl isovalerate Use and Manufacturing

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:144.21
XLogP3:2.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:144.115029749
Monoisotopic Mass:144.115029749
Topological Polar Surface Area:26.3
Heavy Atom Count:10
Complexity:97.4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Propyl isovalerate

CAS No.: 557-00-6

Grade: Industrial Grade

Content: 90%

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