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2-Pentyl butanoate

2-Pentyl butanoate structure

CAS No:
60415-61-4
Formula:
C9H18O2
Chemical Name:
2-Pentyl butanoate
Synonyms:
Butanoic acid,1-methylbutyl ester;1-Methylbutyl butanoate;2-Pentyl butyrate;2-Pentyl butanoate;(RS)-2-pentyl butyrate
Categories:
Analytical Chemistry > Standard

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Description

Colourless liquid; strong penetrating odour

1-Methylbutyl butanoate is a fatty acid ester.

2-Pentyl butanoate Basic Attributes

Molecular Weight：

158.24

Exact Mass：

158.24

EC Number：

262-226-8

Characteristics

PSA：

26.3

XLogP3：

2.51830

Density：

0.874g/cm3

Melting Point：

-73°C (estimate)

Boiling Point：

58-59 °F/~9 mmHg

Flash Point：

23℃

Refractive Index：

1.416

Water Solubility：

117.8 mg/L @ 25 °C (est)|insoluble in water; 50% soluble in heptane or triacetin|50% soluble in ethanol (in ethanol)

Safety Information

Transport codes：

UN32723/PG3

wgk germany：

hazard class code：

safety instructions：

Hazard Statements：

H226

2-Pentyl butanoate Use and Manufacturing

Use Classification：

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:110
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes