| Identification | More | [Name]
2,3,4-TRIMETHYLPENTANE | [CAS]
565-75-3 | [Synonyms]
2,3,4-TRIMETHYLPENTANE
(CH3)2CHCH(CH3)CH(CH3)2
2,3,4-trimethyl-pentan
2,3,4-Trimethylpentane,>99%
Pentane, 2,3,4-trimethyl- | [EINECS(EC#)]
209-292-6 | [Molecular Formula]
C8H18 | [MDL Number]
MFCD00008924 | [Molecular Weight]
114.23 | [MOL File]
565-75-3.mol |
| Chemical Properties | Back Directory | [Melting point ]
-110 °C (lit.) | [Boiling point ]
113-114 °C (lit.) | [density ]
0.719 g/mL at 25 °C(lit.)
| [vapor pressure ]
27.0 at 25 °C (Wilhoit and Zwolinski, 1971) | [refractive index ]
n20/D 1.404(lit.)
| [Fp ]
5°C | [solubility ]
Soluble in acetone, alcohol, benzene, chloroform, ether (Weast, 1986); miscible with many
aliphatic hydrocarbons | [form ]
clear liquid | [pka]
>14 (Schwarzenbach et al., 1993) | [color ]
Colorless to Almost colorless | [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) | [Specific Heat Capacity]
Cp(liquid):247.3J/(g·K),at 25℃ | [Thermal Conductivity]
0.1035 W/(m·K) at 25 ℃ | [BRN ]
1696869 | [Henry's Law Constant]
1.89 at 25 °C (Mackay and Shiu, 1981) | [Exposure limits]
ACGIH TLV: TWA for all isomers 300 ppm (adopted). | [InChI]
1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3 | [InChIKey]
RLPGDEORIPLBNF-UHFFFAOYSA-N | [SMILES]
CC(C)C(C)C(C)C | [CAS DataBase Reference]
565-75-3(CAS DataBase Reference) | [EPA Substance Registry System]
2,3,4-Trimethylpentane (565-75-3) |
| Safety Data | Back Directory | [Symbol(GHS) ]
   
GHS02,GHS07,GHS08,GHS09 | [Signal word ]
Danger | [Hazard statements ]
H225-H304-H315-H336-H410 | [Precautionary statements ]
P210-P233-P273-P301+P310-P303+P361+P353-P331 | [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 ]
SA3321500
| [TSCA ]
Yes | [HS Code ]
2901.10.5000 | [HazardClass ]
3 | [PackingGroup ]
II | [Storage Class]
3 - Flammable liquids | [Hazard Classifications]
Aquatic Acute 1
Aquatic Chronic 1
Asp. Tox. 1
Flam. Liq. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Chemical Properties]
Clear, colorless, flammable, watery liquid with a mild aliphatic hydrocarbon odor resembling
hexane. | [Uses]
2,3,4-Trimethylpentane (2,3,4- tmp) is an isomeric compound of octane with an EC50 of 16.3 mM for 2,3,4- tmp.It can be used for its infrared spectroscopic studies and for biological activity studies such as the urinary metabolites of the potent nephrotoxic hydrocarbons 2,3,4- tmp in Fischer-344 male rats by gavage. Study. In addition, exposure of rat renal proximal tubules to 2,3,4-tmp resulted in structural changes that caused increased mitochondrial swelling, increased vesiculation, decreased microvilli and nuclear shrinkage[1-3]. | [Definition]
ChEBI: 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. | [General Description]
Kinetics and mechanism of reaction of OH radicals with 2,3,4-trimethylpentane in the presence of NO has been investigated. Kinetics of reactions of C6H5 radical with 2,3,4-trimethylpentane has been measured by cavity ringdown spectrometry. | [Source]
Schauer et al. (1999) reported 2,3,4-trimethylpentane in a diesel-powered medium-duty
truck exhaust at an emission rate of 310 μg/km.
California Phase II reformulated gasoline contained 2,3,4-trimethylpentane at a concentration of
13.0 g/kg. Gas-phase tailpipe emission rates from gasoline-powered automobiles with and without
catalytic converters were 2.51 and 412 mg/km, respectively (Schauer et al., 2002). | [Environmental Fate]
Photolytic. Atkinson (1990) reported a rate constant of 7.0 x 10-12 cm3/molecule?sec for the
reaction of 2,3,4-trimethylpentane and OH radicals in the atmosphere at 298 K. Based on this
reaction rate constant, the estimated lifetime is 20 h (Altshuller, 1991).
Chemical/Physical. Complete combustion in air produces carbon dioxide and water vapor.
2,3,4-Trimethylpentane will not hydrolyze because it does not contain a hydrolyzable functional
group. | [References]
[1] G.A. CROWDER; Lorelei G. Vibrational analysis of 2,3,4-trimethylpentane and 2,3,4-trimethylhexane[J]. Journal of Molecular Structure, 1984. DOI:10.1016/0022-2860(84)85188-1.
[2] CARL T. OLSON . The metabolism of 2,3,4-trimethylpentane in male fischer-344 rats[J]. Toxicology letters, 1987. DOI:10.1016/0378-4274(87)90132-9.
[3] N.J. DELRASO; C. S G; D R Mattie. Lack of detectable metabolism for solubilized 2,3,4-trimethylpentane by rat kidney proximal tubules[J]. Toxicology letters, 1990. DOI:10.1016/0378-4274(90)90201-V.
|
| Spectrum Detail | Back Directory | [Spectrum Detail]
2,3,4-TRIMETHYLPENTANE(565-75-3)MS
2,3,4-TRIMETHYLPENTANE(565-75-3)1HNMR
2,3,4-TRIMETHYLPENTANE(565-75-3)13CNMR
2,3,4-TRIMETHYLPENTANE(565-75-3)IR1
2,3,4-TRIMETHYLPENTANE(565-75-3)IR2
2,3,4-TRIMETHYLPENTANE(565-75-3)Raman
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Sigma-Aldrich
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