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CHEBI:141559 - 2,3,5-trimethylhexane

ChEBI IDCHEBI:141559
ChEBI Name2,3,5-trimethylhexane
Stars
DefinitionAn alkane that is hexane substituted by a methyl group at positions 2,3 and 5.
Last Modified18 June 2019
Submittermwilliams
DownloadsMolfile
FormulaC9H20
Net Charge0
Average Mass128.259
Monoisotopic Mass128.15650
SMILESCC(C)CC(C)C(C)C
InChIInChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3
InChIKeyODGLTLJZCVNPBU-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) cell suspension culture (BTO:0000221) PubMed (19025629) Detected in human lung cancer cell line.
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
2,3,5-trimethylhexane (CHEBI:141559) has parent hydride hexane (CHEBI:29021)
2,3,5-trimethylhexane (CHEBI:141559) has role human metabolite (CHEBI:77746)
2,3,5-trimethylhexane (CHEBI:141559) is a alkane (CHEBI:18310)
2,3,5-trimethylhexane (CHEBI:141559) is a volatile organic compound (CHEBI:134179)
IUPAC Name 
2,3,5-trimethylhexane
Manual XrefsDatabases
13426ChemSpider
Registry NumbersSources
CAS:1069-53-0NIST Chemistry WebBook
CAS:1069-53-0ChemIDplus
Citations