Isohexane, 99%, CAS No.107-83-5

Description

2-METHYLPENTANE
2-METHYLPENTANE, molecular formula C6H14, is a colorless transparent liquid. It is mainly used as solvent, intermediate of organic synthesis and chemical reagent. Steam or fog is irritating to eyes and upper respiratory tract. Irritating to the skin. Burning sensation, cough, wheezing, laryngitis, shortness of breath, headache, nausea and vomiting after exposure. It is also harmful to the environment. Special attention should be paid to the pollution of surface water, soil, atmosphere and drinking water.
Identification
Display Name: 2-methylpentane
EC Number: 203-523-4
EC Name: 2-methylpentane
CAS Number: 107-83-5
Molecular formula: C6H14
IUPAC Name: 2-methylpentane
Type of Substance
Composition: mono-constituent substance
Origin: organic
Synonyms 
Names: Pentane, 2-methyl-2-methylpentane; 2,2-Dimethylbutane; 2,3-Dimethylbutane; 2-Methylpentane; 3-
Methylpentane
Molecular and structural information
Molecular formula: C6H14
Molecular weight: 86.175
SMILES notation: CCCC(C)C
InChl: InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
Chemical class Low boiling aliphatic hydrocarbon
Melting / freezing point
Melting / freezing pt.: -153.7 °C
Atm. press.: ca. 1 013 hPa
Physical Property Data
1. Relative vapor density (air = 1): 3.0
2. Saturated vapor pressure (kPa): 53.32 (41.6 ℃)
3. Heat of combustion (kJ / mol): – 4153.7
4. Critical temperature (℃): 224.3
5. Critical pressure (MPA): 3.10
6. Octanol / water partition coefficient: 3.21
7. Flash point (℃): – 32 (CC)
8. Ignition temperature (℃): 264
Upper explosion limit (%): 0.7
10. Lower explosive limit (%): 1.0
11. Total combustion heat (kJ / mol): 4160.46
12. Minimum calorific value of combustion (kJ / mol): 3852.15
13. Viscosity (MPA · s): 0.300
14. Heat of evaporation (B.P,) (kJ / mol): 37.785
15. Heat of dissolution (kJ / mol): 6.280
16. Aniline point (º C): 73.9
17. Thermal conductivity (25 º C, liquid) / [w / (m · K)]: 116.81 × 10-3
18. Heat of formation (25 º C, liquid) / (kJ · mol): -204.399
19. Specific heat capacity (25 º C, liquid, constant pressure) / [kJ / (kg · K)]: 2.240
Molecular Structure Data
1. Molar refractive index: 29.80
2. Molar volume (m3 / mol): 127.9
3. Isotonic specific volume (90.2k): 268.2
4. Surface tension (dyne / cm): 19.3
5. Dielectric constant: 1.88
6. Polarizability: 11.81
Computational Chemistry Data
1. Reference value for hydrophobic parameter calculation (xlogp): 3.2
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond receptors: 0
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: None
6. Topological molecular polarity surface area 0
7. Number of heavy atoms: 6
8. Surface charge: 0
9. Complexity: 21.2
10. Number of isotopic atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Number of atomic stereocenters with uncertainty: 0
13. Determine the number of chemical bond steric centers: 0
14. Number of indeterminate chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Uses/Applications:
Relevant Identified uses of the substance or mixture and of the company/undertaking
Solvent, blowing agent for polystyrene, chemical intermediate, organic synthesis, solvent. Standard for gas chromatography analysis. Used as solvent, intermediate of organic synthesis and chemical reagent. 2-Methylpentane is employed as a raw material, rubber solvent and vegetable oil extraction solvent. It is also used as a solvent in adhesives. Further, it is used as an intermediate in organic synthesis and finds application in food, preservatives, cosmetics, pharmaceuticals, beverages and flavor enhancer.

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