7  6  0  0  0  0  0  0  0  0999 V2000
   10.7800  -16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9924  -16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2049  -16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4173  -16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6297  -16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9924  -14.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4173  -14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  2  6  1  0     0  0
  4  7  2  0     0  0
M  END
> <ID>
CHEBI:82344

> <NAME>
Methyl isobutyl ketone

> <STAR>
2

> <SYNONYM>
Shell mibk; Metyloizobutyloketon; Metilisobutilchetone; Methylpentan-2-one; Methylisobutylketon; Methyl-isobutyl-cetone; Methyl I-butyl ketone; Isopropylacetone; Isopropyl acetone; Isohexanone; Isobutyl-methylketon; Isobutyl methyl ketone; Hexone; Hexon; Hexanone; Ethyl iso-butyl ketone; 4-Metilpentan-2-one; 4-Methylpentan-2-one; 4-methylpentan-2-one; 4-methylpentan-2-one; 4-Methyl-pentan-2-on; 4-Methyl-2-pentanone; 4-Methyl-2-pentanon; 4-Methyl-2-oxopentane; 2-Methylpropyl methyl ketone; 2-Methyl-4-pentanone; 2-Methyl-4-pentanal

> <FORMULA>
C6H12O

> <MASS>
100.15890

> <MONOISOTOPIC_MASS>
100.08882

> <CHARGE>
0

> <SMILES>
CC(C)CC(C)=O

> <INCHI>
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3

> <INCHIKEY>
NTIZESTWPVYFNL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
108-10-1

> <KEGG_COMPOUND_ACCESSION>
C19263

> <KEGG_DRUG_ACCESSION>
D04989

> <WIKIPEDIA_ACCESSION>
Methyl isobutyl ketone

> <PUBMED_CITATION>
12592578; 16464817; 17314143; 17485256; 22284503; 24657864; 5556886; 7987494

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