Mrv0541 04241409482D          

 14 13  0  0  0  0            999 V2000
   14.3727   -4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0871   -4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9437   -4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2292   -4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5148   -4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8003   -4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859   -4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8003   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6582   -4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0707   -3.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0748   -3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884   -2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7051   -2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0853   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  1  2  2  0  0  0  0
  9  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <ID>
CHEBI:78333

> <NAME>
3,7-dimethylocta-1,6-dien-3-yl acetate

> <DEFINITION>
A monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender.

> <STAR>
3

> <IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-yl acetate

> <FORMULA>
C12H20O2

> <MASS>
196.28600

> <MONOISOTOPIC_MASS>
196.14633

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

> <INCHIKEY>
UWKAYLJWKGQEPM-UHFFFAOYSA-N

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