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(±)-4-Methyloctane

(±)-4-Methyloctane structure

CAS No:
2216-34-4
Formula:
C9H20
Chemical Name:
(±)-4-Methyloctane
Synonyms:
Octane,4-methyl-;4-Methyloctane;NSC 23691;(±)-4-Methyloctane;116783-16-5
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Clear, colorless, watery, flammable liquid with a faint hydrocarbon odor resembling gasoline or similarly structured alkanes, e.g., 3-methyloctane.

(±)-4-Methyloctane Basic Attributes

Molecular Weight：

128.259

Exact Mass：

128.26

EC Number：

218-687-2

NSC Number：

23691

Characteristics

PSA：

XLogP3：

5.35

Density：

0.7320 g/cm³ @ Temp: 16 °C

Melting Point：

-113.3 °C

Boiling Point：

142.4 °C

Flash Point：

24.2±11.4 °C

Refractive Index：

1.407

Water Solubility：

115 μg/kg at 25 °C (shake flask-GLC, Price, 1976)

Vapor Pressure：

7 at 25 °C (Wilhoit and Zwolinski, 1971)

Safety Information

Packing level：

Hazard category：

3.1

Transport codes：

UN 1920

hazard class code：

safety instructions：

Marks：

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P280, P301+P310, P303+P361+P353, P331, P370+P378, P403+P235, P405, P501

Hazard Statements：

H226

GHS Classification：

|Danger|H225 (50%): Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P301+P310, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

(±)-4-Methyloctane Use and Manufacturing

Uses

Gasoline component; organic synthesis.

Use Classification：

Fatty Acyls [FA] -> Hydrocarbons [FA11]

Computed Properties

Molecular Weight:128.25
XLogP3:4.8
Rotatable Bond Count:5
Exact Mass:128.156500638
Monoisotopic Mass:128.156500638
Heavy Atom Count:9
Complexity:48
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes