3-METHYLHEXANE

CAS NO.：589-34-4
Empirical Formula: C7H16
Molecular Weight: 100.2
MDL number: MFCD00009408
EINECS: 209-643-3
SAFETY DATA SHEET (SDS)
Update Date: 2025-01-27 09:38:02

What is 3-METHYLHEXANE?

Chemical properties

CLEAR COLOURLESS LIQUID

Physical properties

Clear, colorless liquid with an odor similar to hexane. An odor threshold concentration of 840 ppb_v was reported by Nagata and Takeuchi (1990).

The Uses of 3-METHYLHEXANE

3-Methylhexane can be used as a model alkane to study:

Cu-catalyzed hydrocarboxylation of simple alkanes to corresponding branched monocarboxylic acids in aqueous medium at low-temperature.
Au-catalyzed oxygenation of alkanes with H₂O₂ in acetonitrile.
FeCI₃ catalyzed photooxygenation of simple alkanes to corresponding alcohols in presence of atmospheric O₂.

The Uses of 3-METHYLHEXANE

Organic synthesis, oil extender solvent.

Definition

ChEBI: 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.

Hazard

Flammable, dangerous fire risk.

Source

Schauer et al. (1999) reported 3-methylhexane in a diesel-powered medium-duty truck exhaust at an emission rate of 310 μg/km.
California Phase II reformulated gasoline contained 3-methylhexane at a concentration of 16.2 g/kg. Gas-phase tailpipe emission rates from gasoline-powered automobiles with and without catalytic converters were 2.95 and 415 mg/km, respectively (Schauer et al., 2002).

Environmental Fate

Photolytic. Based on a reported photooxidation reaction rate constant of 7.20 x 10^-12 cm³/molecule?sec with OH radicals, the half-life of 3-methylhexane is 20 h (Altshuller, 1990).
Chemical/Physical. Complete combustion in air produces carbon dioxide and water vapor. 3- Methylhexane will not hydrolyze because it does not contain a hydrolyzable functional group.

Purification Methods

Purify it as for 2-methylhexene. [Beilstein 1 IV 399.]

Properties of 3-METHYLHEXANE

Melting point:	−119 °C(lit.)
Boiling point:	91 °C(lit.)
Density	0.687 g/mL at 25 °C(lit.)
vapor pressure	2.13 psi ( 37.7 °C)
refractive index	n20/D 1.388(lit.)
Flash point:	25 °F
solubility	Soluble in acetone, alcohol, benzene, chloroform, ligroin, and ether (Weast, 1986). Miscible with liquid aliphatic hydrocarbons.
form	clear liquid
color	Colorless to Almost colorless
Odor Threshold	0.84ppm
explosive limit	~7%
Water Solubility	2.64mg/L(25 ºC)
BRN	1718739
Henry's Law Constant	2.38 at 25 °C (Mackay and Shiu, 1981)
Dielectric constant	1.9299999999999999
CAS DataBase Reference	589-34-4(CAS DataBase Reference)
EPA Substance Registry System	3-Methylhexane (589-34-4)

Safety information for 3-METHYLHEXANE

Signal word	Danger
Pictogram(s)	Flame Flammables GHS02 Exclamation Mark Irritant GHS07 Health Hazard GHS08 Environment GHS09
GHS Hazard Statements	H225:Flammable liquids H304:Aspiration hazard H315:Skin corrosion/irritation H336:Specific target organ toxicity,single exposure; Narcotic effects H410:Hazardous to the aquatic environment, long-term hazard
Precautionary Statement Codes	P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P233:Keep container tightly closed. P273:Avoid release to the environment. P331:Do NOT induce vomiting. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.