CHEBI:89195 - 2-Methyl-4-heptanone

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ChEBI Name 2-Methyl-4-heptanone ChEBI ID CHEBI:89195 Stars This entity has been manually annotated by a third party. 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 C9H18O Net Charge 0 Average Mass 142.239 Monoisotopic Mass 142.13577 InChI InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3 InChIKey PTTPXKJBFFKCEK-UHFFFAOYSA-N SMILES O=C(CC(C)C)CC(C)C Metabolite of Species Details Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: Zhang, S., Liu, L., Steffen, D., Ye, T., Raftery, D. (2012) Metabolic profiling of gender: Headspace-SPME/GC–MS and 1H NMR analysis of urine. Metabolomics 8:323–334. ChEBI Ontology Outgoing 2-Methyl-4-heptanone (CHEBI:89195) is a ketone (CHEBI:17087) Synonyms Sources 2,6-dimethylheptan-4-one HMDB 2-methyl-4-heptanone HMDB 2-Methylheptan-4-one HMDB 4-Heptanone, 2-methyl- HMDB Isobutyl N-propyl ketone HMDB Isobutyl propyl ketone HMDB Manual Xref Database HMDB0013821 HMDB View more database links Registry Number Type Source 626-33-5 CAS Registry Number KEGG COMPOUND