Compound: octane
SMILES: C(CCCC)CCC
InChIKey: TVMXDCGIABBOFY-UHFFFAOYSA-N
Synonyms: octane, n-octane, 111-65-9, Oktan, Oktanen, Ottani, DTXSID0026882, X1RV0B2FJV, NSC-9822, DTXCID406882, CHEBI:17590, normal-Octane, RefChem:6664, 203-892-1, 608-610-4, Oktanen [Dutch], Oktan [Polish], Ottani [Italian], n-Oktan, MFCD00009556, CH3-[CH2]6-CH3, Heptane, methyl-, Normal octane, Octane, all isomers, Octane; NSC 9822; n-Octane, octano, 9065-92-3, HSDB 108, NSC 9822, EINECS 203-892-1, UNII-X1RV0B2FJV, octan, Octil, AI3-28789, MG8, N-OCTANE [HSDB], OCTANE [MI], bmse000480, EC 203-892-1, n-Octane; >98.5%, Octane, analytical standard, SCHEMBL3298, SCHEMBL5609, SCHEMBL27960, SCHEMBL32612, SCHEMBL33653, SCHEMBL42845, SCHEMBL83785, SCHEMBL83842, SCHEMBL84155, SCHEMBL93155, WLN: 8H, Octane, anhydrous, >=99%, Octane, reagent grade, 98%, SCHEMBL318021, SCHEMBL490711, SCHEMBL593747, SCHEMBL593748, SCHEMBL973853, SCHEMBL974303, SCHEMBL974564, SCHEMBL974680, SCHEMBL974751, SCHEMBL974761, SCHEMBL974932, SCHEMBL975522, SCHEMBL975753, SCHEMBL976341, n-C8H18, Octane, p.a., 99.0%, CHEMBL134886, SCHEMBL1070475, SCHEMBL1267617, SCHEMBL1592018, SCHEMBL1695033, SCHEMBL2889202, SCHEMBL3299633, SCHEMBL3468438, SCHEMBL3677600, SCHEMBL3693855, SCHEMBL4133611, SCHEMBL4578751, SCHEMBL5215098, SCHEMBL7434088, SCHEMBL8022754, SCHEMBL8872526, SCHEMBL8873869, SCHEMBL8874286, SCHEMBL9180112, SCHEMBL9360379, SCHEMBL21496121, SCHEMBL23908688, SCHEMBL31305340, NSC9822, HY-Y1690, Tox21_202452, c0044, LMFA11000002, AKOS015904009, MSK3503-1000M, NCGC00249228-01, NCGC00260001-01, CAS-111-65-9, FO166499, LS-13532, n-Octane Solution in Methanol, 1000ug/mL, NS00006444, O0022, O0118, O0151, Octane, puriss. p.a., >=99.0% (GC), A10542, C01387, F162200, Q150681, F0001-0244, EEE64B73-0375-4303-AFD5-0795361807FF, InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H, Octane, electronic grade, >=99.999% metals basis, >=99% (CP), 31372-91-5
Theoretical properties:
molecular_formula: C8H18
molecular_weight: 114.23 g/mol
exact_mass: 114.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 5
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Gasoline-like
boiling_point: 258.1 °F at 760 mmHg (USCG, 1999)
melting_point: -70.2 °F (USCG, 1999)
density: 0.703 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: 7e-05 % at 77 °F (NIOSH, 2024)
flash_point: 56 °F (USCG, 1999)
vapor_pressure: 10 mmHg (NIOSH, 2024)
Descriptions:
pubchem: Octane is a straight chain alkane composed of 8 carbon atoms. It has a role as a xenobiotic.
chebi: A straight chain alkane composed of 8 carbon atoms.
chembl: OCTANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Octane is a hydrocarbon and also an alkane with the chemical formula C8H18, and the condensed structural formula CH3(CH2)6CH3. Octane has many structural isomers that differ by the location of branching in the carbon chain. One of these isomers, 2,2,4-trimethylpentane (commonly called iso-octane), is used as one of the standard values in the octane rating scale.
Octane is a component of gasoline and petroleum. Under standard temperature and pressure, octane is an odorless, colorless liquid. Like other short-chained alkanes with a low molecular weight, it is volatile, flammable, and toxic. Octane is 1.2 to 2 times more toxic than heptane.