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4-Penten-1-yl acetate

4-Penten-1-yl acetate structure

CAS No:
1576-85-8
Formula:
C7H12O2
Chemical Name:
4-Penten-1-yl acetate
Synonyms:
4-Penten-1-ol,1-acetate;4-Penten-1-ol,acetate;4-Pentenyl acetate;1-Acetoxy-4-pentene;5-Acetoxy-1-pentene;4-Penten-1-yl acetate;NSC 102504;Acetic acid 4-pentenyl ester
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Clear and colourless liquid; fruity aroma

4-penten-1-yl acetate is an acetate ester of pent-4-en-1-ol. It has a role as a metabolite.

4-Penten-1-yl acetate Basic Attributes

Molecular Weight：

128.16900

Exact Mass：

128.17

EC Number：

216-413-6

UNII：

V4SIF0MABV

NSC Number：

102504

DSSTox ID：

DTXSID60166292

HScode：

2915390090

Characteristics

PSA：

26.30000

XLogP3：

1.51570

Appearance：

Clear and colourless liquid; fruity aroma

Density：

0.896 g/cm³ @ Temp: 24 °C

Boiling Point：

149-150 °C

Flash Point：

114 °F

Refractive Index：

n20/D 1.418(lit.)

Water Solubility：

insoluble in water; soluble in most non-polar solvents

OH：

4.34e-11 cm3/molecule*sec

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 3272 3/PG 3

wgk germany：

hazard class code：

R10;R36/37/38

safety instructions：

S16-S26-S39-S61

Marks：

Xi:Irritant;

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P312, P303+P361+P353, P305+P351+P338, P330, P337+P313, 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, P264, P270, P280, P301+P312, P303+P361+P353, P305+P351+P338, P330, P337+P313, P370+P378, P403+P235, 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.

4-Penten-1-yl acetate Use and Manufacturing

Use Classification：

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

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:128.17
XLogP3:1.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:128.083729621
Monoisotopic Mass:128.083729621
Topological Polar Surface Area:26.3
Heavy Atom Count:9
Complexity:97.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes