Mrv1652305271900112D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012082

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3

> <INCHI_KEY>
OBNCKNCVKJNDBV-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.242371345550172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl butanoate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4244608083333332

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032015147854505

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.389300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl butyrate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012082

> <GENERIC_NAME>
Ethyl butyrate

$$$$