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CHEBI:50243 - 7-isopropyl-4-methyloxepan-2-one

Default Structure
ChEBI IDCHEBI:50243
ChEBI Name7-isopropyl-4-methyloxepan-2-one
Stars
DefinitionAn ε-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively.
Last Modified6 September 2017
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC10H18O2
Net Charge0
Average Mass170.252
Monoisotopic Mass170.13068
SMILESCC1CCC(C(C)C)OC(=O)C1
InChIInChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3
InChIKeyGGAXPLCKKANQED-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
7-isopropyl-4-methyloxepan-2-one (CHEBI:50243) is a ε-lactone (CHEBI:50239)
Incoming Relation(s)
(4R,7R)-7-isopropyl-4-methyloxepan-2-one (CHEBI:50251) is a 7-isopropyl-4-methyloxepan-2-one (CHEBI:50243)
(4R,7S)-7-isopropyl-4-methyloxepan-2-one (CHEBI:50250) is a 7-isopropyl-4-methyloxepan-2-one (CHEBI:50243)
(4S,7R)-7-isopropyl-4-methyloxepan-2-one (CHEBI:138383) is a 7-isopropyl-4-methyloxepan-2-one (CHEBI:50243)
IUPAC Name 
4-methyl-7-(propan-2-yl)oxepan-2-one
Synonyms  Source
4-methyl-7-(1-methylethyl)-2-oxepanoneChemIDplus
4-methyl-7-(1-methylethyl)oxepan-2-oneIUPAC
4-methyl-7-isopropyl-2-oxepanoneChemIDplus
6-hydroxy-3,7-dimethylcaprylic acid ε-lactoneChemIDplus
6-hydroxy-3,7-dimethyloctanoic acid lactoneChemIDplus
UniProt Name  Source
7-isopropyl-4-methyloxepan-2-oneUniProt
Manual XrefsDatabases
7-isopropyl-4-methyloxepan-2-onesMetaCyc
C18066KEGG COMPOUND
Registry NumbersSources
Beilstein:81481Beilstein
CAS:499-54-7ChemIDplus