CHEBI:62805 - isooctane

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ChEBI Name isooctane ChEBI ID CHEBI:62805 Definition An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Wikipedia License Read full article at Wikipedia Formula C8H18 Net Charge 0 Average Mass 114.22850 Monoisotopic Mass 114.14085 InChI InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3 InChIKey NHTMVDHEPJAVLT-UHFFFAOYSA-N SMILES CC(C)CC(C)(C)C Roles Classification Chemical Role(s): fuel additive Any additive that enhances the efficiency of fuel. non-polar solvent Biological Role(s): nephrotoxin A poison that interferes with the function of the kidneys. Application(s): non-polar solvent View more via ChEBI Ontology ChEBI Ontology Outgoing isooctane (CHEBI:62805) has role fuel additive (CHEBI:62803) isooctane (CHEBI:62805) has role nephrotoxin (CHEBI:61015) isooctane (CHEBI:62805) has role non-polar solvent (CHEBI:48355) isooctane (CHEBI:62805) is a alkane (CHEBI:18310) isooctane (CHEBI:62805) is a volatile organic compound (CHEBI:134179) Incoming isooctanediol dibutyrate (CHEBI:88828) has parent hydride isooctane (CHEBI:62805) IUPAC Name 2,2,4-trimethylpentane Synonyms Sources (CH3)2CHCH2C(CH3)3 NIST Chemistry WebBook iso-octane ChEBI Isobutyltrimethylmethane ChemIDplus Manual Xref Database Isooctane Wikipedia View more database links Registry Numbers Types Sources 1696876 Beilstein Registry Number ChemIDplus 1696876 Reaxys Registry Number Reaxys 540-84-1 CAS Registry Number NIST Chemistry WebBook 540-84-1 CAS Registry Number ChemIDplus Citation Type Source 23234386 PubMed citation Europe PMC Last Modified 23 January 2020