Compound: 2-METHYLHEXANE
SMILES: C(CCCC)(C)C
InChIKey: GXDHCNNESPLIKD-UHFFFAOYSA-N
Synonyms: 2-METHYLHEXANE, 591-76-4, ISOHEPTANE, Hexane, 2-methyl-, Isobepane, 31394-54-4, MFCD00009487, NSC-24840, YI4679P2SP, D 726, EINECS 209-730-6, NSC 24840, UNII-YI4679P2SP, 2-methyl-hexane, EINECS 250-610-8, 2-Methylhexane, 99%, EC 250-610-8, SCHEMBL25258, SCHEMBL26303, SCHEMBL26304, SCHEMBL38852, SCHEMBL38853, SCHEMBL83485, SCHEMBL83590, SCHEMBL83641, SCHEMBL84201, SCHEMBL114126, SCHEMBL167808, SCHEMBL2078064, SCHEMBL2852269, SCHEMBL2855447, SCHEMBL3692164, SCHEMBL4353011, SCHEMBL6071542, SCHEMBL6211332, SCHEMBL6897227, SCHEMBL7279063, SCHEMBL7286248, SCHEMBL7414618, SCHEMBL8167898, SCHEMBL8674156, SCHEMBL8966432, SCHEMBL9978551, CHEMBL1797267, DTXSID5052256, SCHEMBL11520525, SCHEMBL12475548, SCHEMBL16965406, SCHEMBL17558036, CHEBI:230545, NSC24840, AKOS015841662, MSK157945-1000M, LS-13367, DB-053334, M0231, NS00002780, D91294, 2-Methylhexane Solution in Methanol, 1000ug/mL, F342251, Q183300
Theoretical properties:
molecular_formula: C7H16
molecular_weight: 100.20 g/mol
exact_mass: 100.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 90 °C
melting_point: -118 °C
density: Relative density (water = 1): 0.68
solubility: Solubility in water: none
flash_point: -18 °C c.c.
vapor_pressure: 66.0 [mmHg]
Descriptions:
{"pubchem": "2-methylhexane is an alkane.", "chebi": null, "chembl": "Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.", "wikipedia": "2-Methylhexane (C7H16, also known as isoheptane, ethylisobutylmethane) is an isomer of heptane. It is structurally a hexane molecule with a methyl group attached to its second carbon atom. It exists in most commercially available heptane merchandises as an impurity but is usually not considered as impurity in terms of reactions since it has very similar physical and chemical properties when compared to n-heptane (straight-chained heptane).\nBeing an alkane, 2-methylhexane is insoluble in water, but is soluble in many organic solvents, such as alcohols and ether. However, 2-methylhexane is more commonly considered as a solvent itself. Therefore, even though it is present in many commercially available heptane products, it is not considered as a destructive impurity, as heptane is usually used as a solvent. Nevertheless, by concise processes of distillation and refining, it is possible to separate 2-methylhexane from n-heptane.\nWithin a group of isomers, those with more branches tend to ignite more easily and combust more completely. Therefore, 2-methylhexane has a lower Autoignition temperature and flash point when compared to heptane. Theoretically 2-methylhexane also burns with a less sooty flame, emitting higher-frequency radiation; however, as heptane and 2-methylhexane differ by only one carbon atom, in terms of branching, both burn with a bright yellow flame when ignited.\nCompared to n-heptane, 2-methylhexane has lower melting and boiling points.  2-methylhexane is also less dense than heptane.\nOn the NFPA 704 scale, 2-methylhexane is listed as a reactivity level-0 chemical, along with various other alkanes. In fact, most alkanes are unreactive except in extreme conditions, such as combustion or strong sunlight. At the presence of oxygen and flame, 2-methylhexane, like heptane, combusts mostly completely into water and carbon dioxide. With UV-light and mixed with halogens in solvents, usually bromine in 1,1,1-trichloroethane, a substitution reaction occurs."}