Marvin  04301011432D          

 10 10  0  0  0  0            999 V2000
   -2.1782    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    1.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:425902

> <NAME>
propiophenone

> <DEFINITION>
An aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl.

> <STAR>
3

> <SYNONYM>
Propionylbenzene; Propionphenone; Phenyl ethyl ketone; Ethyl phenyl ketone; 1-phenylpropan-1-one; 1-Phenyl-propan-1-one; 1-Phenyl-1-propanone

> <IUPAC_NAME>
1-phenylpropan-1-one

> <FORMULA>
C9H10O

> <MASS>
134.17510

> <MONOISOTOPIC_MASS>
134.07316

> <CHARGE>
0

> <SMILES>
CCC(=O)c1ccccc1

> <INCHI>
InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHIKEY>
KRIOVPPHQSLHCZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
93-55-0

> <REAXYS_REGISTRY_NUMBER>
606215

> <CHEMIDPLUS>
93-55-0

> <NIST_CHEMISTRY_WEBBOOK>
93-55-0

> <PDBECHEM_ACCESSION>
I1E

> <WIKIPEDIA_ACCESSION>
Propiophenone

> <PUBMED_CITATION>
24302226

$$$$