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CHEBI:141561 - 2,4-dimethylhexane

ChEBI IDCHEBI:141561
ChEBI Name2,4-dimethylhexane
Stars
DefinitionAn alkane that is hexane carrying a methyl group at positions 2 and 4.
Last Modified18 June 2019
Submittermwilliams
DownloadsMolfile
FormulaC8H18
Net Charge0
Average Mass114.232
Monoisotopic Mass114.14085
SMILESCCC(C)CC(C)C
InChIInChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyHDGQICNBXPAKLR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (24703972) Detected in human breath samples.
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
2,4-dimethylhexane (CHEBI:141561) has parent hydride hexane (CHEBI:29021)
2,4-dimethylhexane (CHEBI:141561) has role human metabolite (CHEBI:77746)
2,4-dimethylhexane (CHEBI:141561) is a alkane (CHEBI:18310)
2,4-dimethylhexane (CHEBI:141561) is a volatile organic compound (CHEBI:134179)
IUPAC Name 
2,4-dimethylhexane
Synonyms  Source
2,4-dimethyl-hexaneChEBI
2-methyl-4-ethyl-pentaneChEBI
Manual XrefsDatabases
11027ChemSpider
Registry NumbersSources
Reaxys:1718748Reaxys
CAS:589-43-5ChemIDplus
CAS:589-43-5NIST Chemistry WebBook
Citations