Marvin  10060910342D          

 14 14  0  0  0  0            999 V2000
   17.3641  -17.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6496  -17.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6496  -18.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3641  -19.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0786  -18.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0786  -17.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9516  -16.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7766  -16.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7930  -17.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5075  -17.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2220  -17.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9365  -17.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7930  -19.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7930  -16.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <ID>
CHEBI:53220

> <NAME>
1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone

> <DEFINITION>
An enone with a trimethylcyclohexenyl substituent at C-1.

> <STAR>
3

> <SYNONYM>
TMCHB; alpha-Damascone; 4-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-one; 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-trans-2-Buten-1-one; 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butenone

> <IUPAC_NAME>
(2E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one

> <FORMULA>
C13H20O

> <MASS>
192.29730

> <MONOISOTOPIC_MASS>
192.15142

> <CHARGE>
0

> <SMILES>
C\C=C\C(=O)C1C(C)=CCCC1(C)C

> <INCHI>
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+

> <INCHIKEY>
CRIGTVCBMUKRSL-FNORWQNLSA-N

> <CAS_REGISTRY_NUMBER>
43052-87-5

> <REAXYS_REGISTRY_NUMBER>
2208707

> <CHEMIDPLUS>
43052-87-5

> <PUBMED_CITATION>
12581281; 15575784; 16348390; 18031884; 18031900; 3180787

$$$$