2,2,4-Trimethylpentane
CAS: 540-84-1
| 1 | 2,2,4-Trimethylpentane |
| 2 | Isooctane |
| 3 | Pentane, 2,2,4-trimethyl- |
| 4 | Isobutyltrimethylmethane |
| 5 | ISO-OCTANE |
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 fuel additive, a non-polar solvent and a nephrotoxin. It is an alkane and a volatile organic compound.
| Molecular Formula | C8H18 |
|---|---|
| Canonical SMILES | CC(C)CC(C)(C)C |
| Isomeric SMILES | CC(C)CC(C)(C)C |
| Molecular Weight | 114.2300 |
| InChIKey | NHTMVDHEPJAVLT-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3 |
| XLogP | 3.8000 |
| ExactMass | 114.1409 |
| MonoisotopicMass | 114.1409 |
| TPSA | 0.0000 |
| Complexity | 54.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 0 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 8 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 122410 |
| PatentFamilyCount | 50086 |
| LiteratureCount | 10430 |