Mrv0541 02241215162D          

  9  8  0  0  0  0            999 V2000
    1.1130    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001358

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCOC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3

> <INCHI_KEY>
BTMVHUNTONAYDX-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.337401601134289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl propanoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.9469832033333332

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029676211108648

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.9133

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butyl propionate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001358

> <GENERIC_NAME>
Butyl propionate

$$$$