Marvin  10250610272D          

 12 12  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 11  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <ID>
CHEBI:36812

> <NAME>
valerophenone

> <DEFINITION>
An aromatic ketone that consists of benzene substituted by a pentanoyl group.

> <STAR>
3

> <SYNONYM>
valerophenone; pentanophenone; butyl phenyl ketone; 1-phenyl-1-pentanone

> <IUPAC_NAME>
1-phenylpentan-1-one

> <FORMULA>
C11H14O

> <MASS>
162.22826

> <MONOISOTOPIC_MASS>
162.10447

> <CHARGE>
0

> <SMILES>
CCCCC(=O)c1ccccc1

> <INCHI>
InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

> <INCHIKEY>
XKGLSKVNOSHTAD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1009-14-9

> <REAXYS_REGISTRY_NUMBER>
1907717

> <CHEMIDPLUS>
1009-14-9

> <NIST_CHEMISTRY_WEBBOOK>
1009-14-9

> <WIKIPEDIA_ACCESSION>
Valerophenone

> <PUBMED_CITATION>
22822671

$$$$