Compound: 2,2,4-Trimethylpentane
SMILES: C(CC(C)C)(C)(C)C
InChIKey: NHTMVDHEPJAVLT-UHFFFAOYSA-N
Synonyms: 2,2,4-Trimethylpentane, Isooctane, Pentane, 2,2,4-trimethyl-, ISO-OCTANE, DTXSID7024370, HSDB 5682, EINECS 208-759-1, UNII-QAB8F5669O, NSC 39117, BRN 1696876, Isobutyltrimethylethane, AI3-23976, ISOOCTANE [MI], NSC-39117, ISO-OCTANE [HSDB], DTXCID104370, CHEBI:62805, EC 208-759-1, 4-01-00-00439 (Beilstein Handbook Reference), UN 1262, 85404-20-2, UN1262, 2,2,4trimethylpentane, 2,4,4Trimethylpentane, RefChem:80885, ISOOCTANE [INCI], Pentane, 2,2,4trimethyl, 2,2,4-trimethylpentane (tmp), DTXSID001014462, 208-759-1, 247-861-0, 695-043-0, 921-678-2, 26635-64-3, EINECS 247-861-0, InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H, NHTMVDHEPJAVLT-UHFFFAOYSA-N, Trimethylpentane, 540-84-1, Isobutyltrimethylmethane, 2,4,4-Trimethylpentane, i-octane, (CH3)2CHCH2C(CH3)3, MFCD00008943, Isooctane Blank, QAB8F5669O, 2,2,4-trimethyl-pentane, Pentane,2,4-trimethyl-, 2,2,4-trimethyl pentane, Trimethyl-2,2,4 pentane, SCHEMBL9561, SCHEMBL18710, SCHEMBL23992, SCHEMBL50669, SCHEMBL83083, SCHEMBL924232, SCHEMBL1136405, SCHEMBL1662294, SCHEMBL2686745, SCHEMBL2713018, SCHEMBL6667454, SCHEMBL6864162, SCHEMBL6872315, SCHEMBL8398604, CHEMBL1797261, SCHEMBL20952309, NSC39117, 2,2,4-Trimethylpentane, for HPLC, Tox21_201127, MSK9079-100M, STL280330, 2,2,4-Trimethylpentane, HPLC Grade, AKOS009159117, MSK9079-1000M, WLN: 1Y1&1X1&1&1, 2,2,4-Trimethylpentane, ACS, 99+%, 2,2,4-Trimethylpentane, LR, >=99%, NCGC00248930-01, NCGC00258679-01, CAS-540-84-1, 2,2,4-Trimethylpentane, ASTM, 99.8%, 2,2,4-Trimethylpentane, AR, >=99.5%, 2,2,4-Trimethylpentane, JIS special grade, 2,2,4-Trimethylpentane, p.a., 99.5%, DB-052475, 2,2,4-Trimethylpentane, analytical standard, 2,2,4-Trimethylpentane, anhydrous, 99.8%, 2,2,4-Trimethylpentane, Environmental Grade, I0276, NS00001389, 2,2,4-Trimethylpentane, for HPLC, >=99%, 2,2,4-Trimethylpentane, Pesticide, 99.5%, 2,2,4-Trimethylpentane, ACS reagent, 99.5%, 2,2,4-Trimethylpentane, for HPLC, >=99.8%, 2,2,4-Trimethylpentane, ACS reagent, >=99.0%, 2,2,4-Trimethylpentane, HPLC grade, >=99.7%, 2,2,4-Trimethylpentane, ReagentPlus(R), >=99%, Q209130, 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, 2,2,4-Trimethylpentane, SAJ first grade, >=98.0%, 2,2,4-Trimethylpentane Solution in Methanol, 100ug/mL, 2,2,4-Trimethylpentane, UV HPLC spectroscopic, 99.5%, 2,2,4-Trimethylpentane Solution in Methanol, 1000ug/mL, 2,2,4-Trimethylpentane, puriss. p.a., >=99.5% (GC), Density Standard 692 kg/m3, H&D Fitzgerald Ltd. Quality, 2,2,4-Trimethylpentane, ACS spectrophotometric grade, >=99%, 2,2,4-Trimethylpentane, >=99.5%, suitable for absorption spectrum analysis, 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC), 2,2,4-Trimethylpentane (Isooctane), Pharmaceutical Secondary Standard; Certified Reference Material
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: 2
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: MOBILE LIQUID
color: MOBILE LIQUID
odor: ODOR OF GASOLINE
boiling_point: 99.238 °C
melting_point: -107.45 °C
density: 0.69194 @ 20 °C/4 °C
solubility: PRACTICALLY INSOL IN WATER; SOMEWHAT SOL IN ABS ALC; SOL IN BENZENE, TOLUENE, XYLENE, CHLOROFORM, ETHER, CARBON DISULFIDE, CARBON TETRACHLORIDE, DMF & OILS, EXCEPT CASTOR OIL.
flash_point: 10 °F (NFPA, 2010)
vapor_pressure: 49.3 [mmHg]
Descriptions:
pubchem: Isooctane is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a non-polar solvent, a nephrotoxic agent and a fuel additive. It is a volatile organic compound and an alkane.
chebi: An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,2,4-Trimethylpentane, also known as isooctane or iso-octane, is an organic compound with the formula (CH3)3CCH2CH(CH3)2. It is one of several isomers of octane (C8H18). This particular isomer is the standard 100 point on the octane rating scale (the zero point is n-heptane). It is an important component of gasoline, frequently used in relatively large proportions (around 10%) to increase the knock resistance of fuel.
Strictly speaking, if the standard meaning of "iso" is followed, the name isooctane should be reserved for the isomer 2-methylheptane. However, 2,2,4-trimethylpentane is by far the most important isomer of octane and historically it has been assigned this name.