Mrv0541 02241219282D          

 14 14  0  0  0  0            999 V2000
   -1.4293   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0000    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010071

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CCC1=CC=CC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3

> <INCHI_KEY>
IVEWTAOGAGBQGG-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.025628630259078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenylbutan-2-yl acetate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.7968263536666655

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.001987319649442

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.800200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-phenylbutan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010071

> <GENERIC_NAME>
4-Phenyl-2-butyl acetate

$$$$