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3,3-DIMETHYLOCTANE

3,3-DIMETHYLOCTANE structure

CAS No:
4110-44-5
Formula:
C10H22
Chemical Name:
3,3-DIMETHYLOCTANE
Synonyms:
3,3-Dimethyloctane;Octane, 3,3-dimethyl-;3,3-DIMETHYL OCTANE;3,3-dimethyl-octane;ACMC-209jii;CTK1D7887;DTXSID20194051;CHEBI:143850;ZINC2564103;ANW-29560
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

3,3-dimethyloctane is an alkane that is octane in which the two methylene hydrogens at position 3 have been replaced by methyl groups. It has a role as a bacterial metabolite and a plant metabolite. It is an alkane and a volatile organic compound.

3,3-DIMETHYLOCTANE Basic Attributes

Molecular Weight：

142.28

Exact Mass：

142.172150

DSSTox ID：

DTXSID20194051

HScode：

2901100000

Characteristics

PSA：

XLogP3：

5.70

Density：

0.7±0.1 g/cm3

Melting Point：

-53.99°C

Boiling Point：

161°C

Flash Point：

161°C

Refractive Index：

1.414

Water Solubility：

85.34ug/L(temperature not stated)

Safety Information

Packing level：

III

Hazard category：

Transport codes：

3295

hazard class code：

10-36/37/38

safety instructions：

26-36

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H226

GHS Classification：

|Danger|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 47 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3,3-DIMETHYLOCTANE Use and Manufacturing

Use Classification：

Fatty Acyls [FA] -> Hydrocarbons [FA11]

Computed Properties

Molecular Weight:142.28
XLogP3:5.2
Rotatable Bond Count:5
Exact Mass:142.172150702
Monoisotopic Mass:142.172150702
Heavy Atom Count:10
Complexity:72.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes