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.
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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): nephrotoxic agent
A role played by any chemical compound (natural or synthetic) exhibiting itself through the ability to induce damage to the kidneys.
Application(s): non-polar solvent

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ChEBI Ontology
Outgoing isooctane (CHEBI:62805) has role fuel additive (CHEBI:62803)
isooctane (CHEBI:62805) has role nephrotoxic agent (CHEBI:50909)
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
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Registry Numbers Types Sources
1696876 Reaxys Registry Number Reaxys
540-84-1 CAS Registry Number NIST Chemistry WebBook
540-84-1 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
23234386 PubMed citation Europe PMC
Last Modified
12 September 2024