EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:197349 - 3,3-dimethylbutan-2-one

ChEBI IDCHEBI:197349
ChEBI Name3,3-dimethylbutan-2-one
Stars
DefinitionA methyl ketone that is butane substituted by an oxo group at position 2 and two methyl groups at position 3.
Last Modified27 September 2023
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC6H12O
Net Charge0
Average Mass100.161
Monoisotopic Mass100.08882
SMILESCC(=O)C(C)(C)C
InChIInChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
InChIKeyPJGSXYOJTGTZAV-UHFFFAOYSA-N
Wikipedia
ChEBI Ontology
Outgoing Relation(s)
3,3-dimethylbutan-2-one (CHEBI:197349) is a dialkyl ketone (CHEBI:18044)
3,3-dimethylbutan-2-one (CHEBI:197349) is a methyl ketone (CHEBI:51867)
IUPAC Name 
3,3-dimethylbutan-2-one
Synonyms  Source
methyl-t-butylketoneChEBI
1,1-dimethylethyl methyl ketoneNIST Chemistry WebBook
1,1,1-trimethylacetoneNIST Chemistry WebBook
2,2-dimethyl-3-butanoneNIST Chemistry WebBook
pinacoloneNIST Chemistry WebBook
pinacolinNIST Chemistry WebBook
UniProt Name  Source
3,3-dimethylbutan-2-oneUniProt
Manual XrefsDatabases
PinacoloneWikipedia
CN101289376Patent
Registry NumbersSources
Reaxys:1209331Reaxys
CAS:75-97-8NIST Chemistry WebBook
Citations