CHEBI:141561 - 2,4-dimethylhexane

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ChEBI Name 2,4-dimethylhexane ChEBI ID CHEBI:141561 Definition An alkane that is hexane carrying a methyl group at positions 2 and 4. Stars This entity has been manually annotated by the ChEBI Team. Submitter Mark Williams Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C8H18 Net Charge 0 Average Mass 114.229 Monoisotopic Mass 114.14085 InChI InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3 InChIKey HDGQICNBXPAKLR-UHFFFAOYSA-N SMILES C(CC(C)C)(CC)C Metabolite of Species Details Homo sapiens (NCBI:txid9606) Detected in human breath samples. See: PubMed Roles Classification Biological Role(s): human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). View more via ChEBI Ontology ChEBI Ontology Outgoing 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 Sources 2,4-dimethyl-hexane ChEBI 2-methyl-4-ethyl-pentane ChEBI Manual Xref Database 11027 ChemSpider View more database links Registry Numbers Types Sources 1718748 Reaxys Registry Number Reaxys 589-43-5 CAS Registry Number ChemIDplus 589-43-5 CAS Registry Number NIST Chemistry WebBook Citations Types Sources 23283770 PubMed citation Europe PMC 24703972 PubMed citation Europe PMC Last Modified 18 June 2019