ChemicalBook CAS DataBase List 96-14-0

96-14-0

Name	3-METHYLPENTANE
CAS	96-14-0
EINECS(EC#)	202-481-4
Molecular Formula	C6H14
MDL Number	MFCD00009342
Molecular Weight	86.18
MOL File	96-14-0.mol

Chemical Properties

Appearance	colourless liquid
Melting point	-118 °C
Boiling point	64 °C(lit.)
density	0.664 g/mL at 25 °C(lit.)
vapor density	2.97 (vs air)
vapor pressure	135 mm Hg ( 17 °C)
refractive index	n20/D 1.376(lit.)
Fp	20 °F
storage temp.	Flammables area
solubility	In methanol, g/L: 389 at 5 °C, 450 at 10 °C, 530 at 15 °C, 650 at 20 °C, 910 at 25 °C. Miscible at higher temperatures (Kiser et al., 1961).
form	Liquid
color	Clear colorless
Stability:	Stable. Highly flammable. Incompatible with strong oxidizing agents.
explosive limit	~7.7%
Odor Threshold	8.9ppm
Water Solubility	Soluble in water. 0.013 g/L at 20°C). Miscible in ether, acetone. Soluble in ethanol.
Specific Heat Capacity	Cp(liquid):190.7J/(g·K),at 25℃
Thermal Conductivity	0.1064 W/(m·K) at 25 ℃
BRN	1730734
Henry's Law Constant	1.693 atm?m³/mol at 25 °C (Hine and Mookerjee, 1975)
Dielectric constant	1.8899999999999999
Exposure limits	ACGIH TLV: TWA and STEL for all isomers except n-hexane are 500 and 1,000 ppm, respectively (adopted).
InChI	1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
InChIKey	PFEOZHBOMNWTJB-UHFFFAOYSA-N
SMILES	CCC(C)CC
LogP	3.6 at 20℃ and pH7
Uses	Organic synthesis, solvent. less more
CAS DataBase Reference	96-14-0(CAS DataBase Reference)
EPA Substance Registry System	3-Methylpentane (96-14-0)

Safety Data

Symbol(GHS)	GHS02,GHS07,GHS08,GHS09
Signal word	Danger
Hazard statements	H225-H304-H315-H319-H336-H411
Precautionary statements	P210-P273-P301+P310-P303+P361+P353-P305+P351+P338-P331
Hazard Codes	F,Xn,N
Risk Statements	R11:Highly Flammable. R36:Irritating to the eyes. R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . R65:Harmful: May cause lung damage if swallowed. less more
Safety Statements	S16:Keep away from sources of ignition-No smoking . S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) . S33:Take precautionary measures against static discharges . 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 . less more
OEB	A
OEL	TWA: 100.0 ppm; 350.0 mg/m3, STEL: 510.0 ppm; 1800.0 mg/m3
RIDADR	UN 1208 3/PG 2
WGK Germany	2
RTECS	SA2995500
Autoignition Temperature	532 °F
TSCA	Yes
REACH Registrations	Active
HazardClass	3
PackingGroup	II
HS Code	29011000
Storage Class	3 - Flammable liquids
Hazard Classifications	Aquatic Chronic 2 Asp. Tox. 1 Eye Irrit. 2 Flam. Liq. 2 Skin Irrit. 2 STOT SE 3
Safety Profile	May have narcotic or anesthetic properties. A very dangerous fire hazard when exposed to heat or flame; can react vigorously with oxidizing materials. Explosive in the form of vapor when exposed to heat or flame. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. less more
Hazardous Substances Data	96-14-0(Hazardous Substances Data)

Hazard Information

Hazard

Flammable, dangerous fire risk.

Chemical Properties

3-Methylpentane, C6H14, is a colorless, flammable liquid with specific gravity 0.664. It occurs in petroleum and natural gas, and may be released to the environment in evaporative losses, wastewater, spills, and combustion exhaust.

Chemical Properties

colourless liquid

Physical properties

Clear, colorless, flammable liquid with an odor similar to hexane, heptane, and similar aliphatic hydrocarbons. An odor threshold concentration of 8.9 ppm_v was reported by Nagata and Takeuchi (1990).

Definition

ChEBI: 3-methylpentane is an alkane that is pentane which is substituted by a methyl group at position 3. It is used as a solvent in organic synthesis, as a lubricant and as a raw material for producing carbon black. It has a role as a human metabolite, an allelochemical and a non-polar solvent. It is an alkane and a volatile organic compound.

Synthesis

(1) preparing a raw material, said raw material comprising light naphtha;

(2) carrying out a catalytic hydrogenation reaction on the light naphtha until it is complete, to obtain an intermediate product A, the content of benzene in the intermedia

Source

Schauer et al. (1999) reported 3-methylpentane in a diesel-powered medium-duty truck exhaust at an emission rate of 670 μg/km.
California Phase II reformulated gasoline contained 3-methylpentane at a concentration of 22.7 g/kg. Gas-phase tailpipe emission rates from gasoline-powered automobiles with and without catalytic converters were 3.76 and 512 mg/km, respectively (Schauer et al., 2002).

Environmental Fate

Photolytic. The following rate constants were reported for the reaction of 3-methylpentane and OH radicals in the atmosphere: 4.30 x 10^-9 cm³/molecule?sec at 300 K (Darnall et al., 1976); 6.8 x 10^-12 cm³/molecule?sec at 305 K (Darnall et al., 1978); 5.7 x 10^-12 cm³/molecule?sec (Altshuller, 1991).
Chemical/Physical. Complete combustion in air produces carbon dioxide and water vapor. 3- Methylpentane will not hydrolyze because it does not contain a hydrolyzable functional group.

Purification Methods

Purify it by azeotropic distillation with MeOH, as for 2-methylpentane. Purify it for ultraviolet spectroscopy by passing it through columns of silica gel or alumina activated by heating for 8hours at 210o under a stream of nitrogen. Alternatively treat it with conc (or fuming) H2SO4, then wash it with water, aqueous 5% NaOH, water again, then dry (CaCl2, then sodium), and distil it through a long, glass helices-packed, column. [Beilstein 1 IV 363.]

Toxics Screening Level

The initial threshold screening level (ITSL) for 3-methylpentane is 3,500 μg/m3 based on an 8 hr. averaging time.

Material Safety Data Sheet(MSDS)

Spectrum Detail

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