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2-Methyl-4-heptanone

2-Methyl-4-heptanone structure

CAS No:
626-33-5
Formula:
C8H16O
Chemical Name:
2-Methyl-4-heptanone
Synonyms:
4-Heptanone,2-methyl-;2-Methyl-4-heptanone;Isobutyl propyl ketone;6-Methyl-4-heptanone
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Colorless transparent liquid

Solid

2-Methyl-4-heptanone Basic Attributes

Molecular Weight：

128.21200

Exact Mass：

128.21

EC Number：

210-943-1

DSSTox ID：

DTXSID4060816

HScode：

2914190090

Characteristics

PSA：

17.07000

XLogP3：

2.40170

Appearance：

Solid

Density：

0.810 g/cm³ @ Temp: 25 °C

Melting Point：

-32.24°C (estimate)

Boiling Point：

155 °C

Flash Point：

44ºC

Refractive Index：

1.409

Water Solubility：

1371 mg/L @ 25 °C (est)

Safety Information

Transport codes：

UN 1224

hazard class code：

safety instructions：

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|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

2-methyl-4-heptanone

2-Methyl-4-heptanone Use and Manufacturing

Manufacturing Info：

4-Heptanone, 2-methyl-: INACTIVE

Use Classification：

Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

Computed Properties

Molecular Weight:128.21
XLogP3:2
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:4
Exact Mass:128.120115130
Monoisotopic Mass:128.120115130
Topological Polar Surface Area:17.1
Heavy Atom Count:9
Complexity:84.6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes