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ChemicalBook--->CAS DataBase List--->591-76-4

591-76-4

591-76-4 Structure

591-76-4 Structure
IdentificationMore
[Name]

2-Methylhexane
[CAS]

591-76-4
[Synonyms]

2-METHYLHEXANE
ISOHEPTANE
2-methyl-hexan
d726
ethylisobutylmethane
hexane,2-methyl-
Methylhexane
NSC-24840
[EINECS(EC#)]

209-730-6
[Molecular Formula]

C7H16
[MDL Number]

MFCD00009487
[Molecular Weight]

100.2
[MOL File]

591-76-4.mol
Chemical PropertiesBack Directory
[Appearance]

clear colorless liquid
[Melting point ]

-118 °C
[Boiling point ]

90 °C(lit.)
[density ]

0.679 g/mL at 25 °C(lit.)
[vapor pressure ]

2.27 psi ( 37.7 °C)
[refractive index ]

n20/D 1.384(lit.)
[Fp ]

25 °F
[storage temp. ]

Flammables area
[solubility ]

Soluble in acetone, alcohol, benzene, chloroform, ligroin, and ether (Weast, 1986). Miscible with liquid aliphatic hydrocarbons.
[form ]

Liquid
[color ]

Clear colorless
[explosive limit]

~7%
[Water Solubility ]

3.8 mg/L at 23 °C (Coates et al., 1985)
2.54 mg/kg at 25 °C (shake flask-GLC, Price, 1976)
[BRN ]

1696856
[Henry's Law Constant]

0.512 atm?m3/mol at 26.9 °C, 0.311 at 35.0 °C, 0.256 at 45.0 °C (dynamic headspace, Hansen et al., 1995)
[Dielectric constant]

1.9(20℃)
[LogP]

4.118 (est)
[Uses]

Organic synthesis.
[CAS DataBase Reference]

591-76-4(CAS DataBase Reference)
[EPA Substance Registry System]

2-Methylhexane (591-76-4)
Safety DataBack Directory
[Hazard Codes ]

F,Xn,N
[Risk Statements ]

R11:Highly Flammable.
R38:Irritating to the skin.
R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
R65:Harmful: May cause lung damage if swallowed.
R67:Vapors may cause drowsiness and dizziness.
[Safety Statements ]

S9:Keep container in a well-ventilated place .
S16:Keep away from sources of ignition-No smoking .
S29:Do not empty into drains .
S33:Take precautionary measures against static discharges .
S60:This material and/or its container must be disposed of as hazardous waste .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S62:If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label .
[RIDADR ]

UN 3295 3/PG 2
[WGK Germany ]

3
[RTECS ]

MO3871500
[Autoignition Temperature]

536 °F
[HazardClass ]

3.1
[PackingGroup ]

II
[HS Code ]

29011000
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

2-methylhexane(591-76-4).msds
Hazard InformationBack Directory
[Hazard]

Flammable, dangerous fire risk, explosivelimits in air 1–6%.
[Chemical Properties]

clear colorless liquid
[Physical properties]

Clear, colorless, flammable, watery liquid with an odor similar to pentane, 2-methylpentane, 3- methylpentane, hexane, and 3-hexane. An odor threshold concentration of 420 ppbv was reported by Nagata and Takeuchi (1990).
[Source]

Schauer et al. (1999) reported 2-methylhexane in a diesel-powered medium-duty truck exhaust at an emission rate of 570 μg/km.
Schauer et al. (2001) measured organic compound emission rates for volatile organic compounds, gas-phase semi-volatile organic compounds, and particle-phase organic compounds from the residential (fireplace) combustion of pine, oak, and eucalyptus. The gas-phase emission rate of 2-methylhexane was 2.6 mg/kg of pine burned. Emission rates of 2-methylhexane were not measured during the combustion of oak and eucalyptus.
California Phase II reformulated gasoline contained 2-methylhexane at a concentration of 15.3 g/kg. Gas-phase tailpipe emission rates from gasoline-powered automobiles with and without catalytic converters were 2.88 and 372 mg/km, respectively (Schauer et al., 2002).
[Environmental Fate]

Biological. Riser-Roberts (1992) reported 2- and 5-methylhexanoic acids as metabolites by the microorganism Pseudomonas aeruginosa.
Photolytic. Based on a reported photooxidation reaction rate constant of 6.80 x 10-12 cm3/molecule?sec with OH radicals, the half-life of 2-methylhexane is 25 h (Altshuller, 1990).
Chemical/Physical. Complete combustion in air produces carbon dioxide and water vapor. 2- Methylhexane will not hydrolyze because it does not contain a hydrolyzable functional group.
[Purification Methods]

Purify it by azeotropic distillation with MeOH, then wash it with water (to remove the MeOH), dry it over type 4A molecular sieves and distil it. [Beilstein 1 IV 397.]
Spectrum DetailBack Directory
[Spectrum Detail]

2-Methylhexane(591-76-4)MS
2-Methylhexane(591-76-4)1HNMR
2-Methylhexane(591-76-4)13CNMR
2-Methylhexane(591-76-4)IR1
2-Methylhexane(591-76-4)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

2-Methylhexane, 99%(591-76-4)
[Sigma Aldrich]

591-76-4(sigmaaldrich)
[TCI AMERICA]

2-Methylhexane,>99.0%(GC)(591-76-4)
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