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3-Methylhexane

3-Methylhexane structure

CAS No:
589-34-4
Formula:
C7H16
Chemical Name:
3-Methylhexane
Synonyms:
Hexane,3-methyl-;3-Methylhexane;2-Ethylpentane;NSC 73937;(±)-3-Methylhexane;116502-45-5
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

Description

CLEAR COLOURLESS LIQUID

3-methylhexane is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is an alkane and a volatile organic compound.

3-Methylhexane Basic Attributes

Molecular Weight：

100.2

Exact Mass：

100.20

EC Number：

209-643-3

NSC Number：

73937

UN Number：

1206

DSSTox ID：

DTXSID3044334

Characteristics

PSA：

XLogP3：

4.29

Appearance：

CLEAR COLOURLESS LIQUID

Density：

0.684 g/cm³ @ Temp: 19 °C

Melting Point：

-119 °C

Boiling Point：

91 °C

Flash Point：

25 °F

Refractive Index：

1.392

Water Solubility：

2.64mg/L(25 ºC)

Vapor Pressure：

2.13 psi ( 37.7 °C)

Explosive limit：

~7%

Safety Information

Packing level：

Hazard category：

3.1

Transport codes：

UN 1206 3/PG 2

wgk germany：

hazard class code：

11-38-50/53-65-67

safety instructions：

9-16-29-33-60-61-62

Marks：

F,Xn,N

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P310, P302+P352, P303+P361+P353, P304+P340, P312, P321, P331, P332+P313, P362, P370+P378, P391, P403+P233, P403+P235, P405, P501

Hazard Statements：

H225

Fire Hazards：

Flammable - 3rd degree

GHS Classification：

|Danger|H225 (53.97%): Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P310, P302+P352, P303+P361+P353, P304+P340, P312, P321, P331, P332+P313, P362, P370+P378, P391, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 189 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

Drug Information

Biological Half-Life：

9.00 Days

MeSH Entry Terms：

3-methylhexane

3-Methylhexane Use and Manufacturing

Uses

Organic synthesis, oil extender solvent.

Manufacturing Info：

Hexane, 3-methyl-: ACTIVE

Use Classification：

Fire Hazards -> Flammable - 3rd degree

Computed Properties

Molecular Weight:100.20
XLogP3:3.7
Rotatable Bond Count:3
Exact Mass:100.125200510
Monoisotopic Mass:100.125200510
Heavy Atom Count:7
Complexity:31
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes