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CHEBI:89195 - 2-Methyl-4-heptanone

Default Structure
ChEBI IDCHEBI:89195
ChEBI Name2-Methyl-4-heptanone
Stars
DownloadsMolfile
FormulaC9H18O
Net Charge0
Average Mass142.242
Monoisotopic Mass142.13577
SMILESCC(C)CC(=O)CC(C)C
InChIInChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyPTTPXKJBFFKCEK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) Article (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 Relation(s)
2-Methyl-4-heptanone (CHEBI:89195) is a ketone (CHEBI:17087)
Synonyms  Source
2,6-dimethylheptan-4-oneHMDB
2-methyl-4-heptanoneHMDB
2-Methylheptan-4-oneHMDB
4-Heptanone, 2-methyl-HMDB
Isobutyl N-propyl ketoneHMDB
Isobutyl propyl ketoneHMDB
Manual XrefsDatabases
HMDB0013821HMDB
Registry NumbersSources
CAS:626-33-5KEGG COMPOUND