Mrv0541 05061306192D          

 14 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004834

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)OCC1=CC=CC=C1

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

> <INCHI_KEY>
HVJKZICIMIWFCP-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.76701621094097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 3-methylbutanoate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.079145067333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.047507227048933

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.80190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
BENZYL ISOVALERATE

> <CAS>
103-38-8

> <SYNONYMS>
benzyl 3-methylbutanoate; Benzyl 3-methylbutanoate

$$$$