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2,3,4-Trimethylpentane

2,3,4-Trimethylpentane structure

CAS No:
565-75-3
Formula:
C8H18
Chemical Name:
2,3,4-Trimethylpentane
Synonyms:
Pentane,2,3,4-trimethyl-;2,3,4-Trimethylpentane;1,1-Diisopropylethane;NSC 24846
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Clear, colorless, flammable, watery liquid with a mild aliphatic hydrocarbon odor resembling hexane.

2,3,4-trimethylpentane is an alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline. It has a role as a mammalian metabolite and a nephrotoxic agent. It is an alkane and a volatile organic compound.

2,3,4-Trimethylpentane Basic Attributes

Molecular Weight：

114.232

Exact Mass：

114.23

EC Number：

209-292-6

UNII：

WOJ1QVR6OA

NSC Number：

24846

DSSTox ID：

DTXSID6060343

Characteristics

PSA：

XLogP3：

4.45

Density：

0.7179 g/cm³ @ Temp: 20 °C

Melting Point：

-109.2 °C

Boiling Point：

113.5 °C

Flash Point：

5.0±0.0 °C

Refractive Index：

1.397

Water Solubility：

(mg/kg): 1.36 at 25 °C (shake flask-GLC, Price, 1976) 2.34 at 0 °C, 2.30 at 25 °C (shake flask-GC, Polak and Lu, 1973)

Vapor Pressure：

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

OH：

6.99e-12 cm3/molecule*sec

Safety Information

Packing level：

Hazard category：

Transport codes：

UN 3295 3/PG 2

wgk germany：

hazard class code：

R11;R38;R50/53;R65

safety instructions：

S9-S16-S29-S33-S60-S61-S62

RTECS Number：

SA3321500

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

GHS Classification：

|Danger|H225 (100%): 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 81 companies from 8 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：

15.00 Days

MeSH Entry Terms：

2,3,4-trimethylpentane

2,3,4-Trimethylpentane Use and Manufacturing

Manufacturing Info：

Pentane, 2,3,4-trimethyl-: ACTIVE

Use Classification：

Fatty Acyls [FA] -> Hydrocarbons [FA11]

Computed Properties

Molecular Weight:114.23
XLogP3:3.7
Rotatable Bond Count:2
Exact Mass:114.140850574
Monoisotopic Mass:114.140850574
Heavy Atom Count:8
Complexity:45.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 565-75-3

Grade: Industrial Grade

Content: 99%

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