Mrv1652305261923532D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB003244

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(CC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
UNNGUFMVYQJGTD-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.080824823612645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylbutanal

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.7506974886666662

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.135373051140714

> <JCHEM_PKA_STRONGEST_BASIC>
-7.02004745097427

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.1217

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylbutyraldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003244

> <GENERIC_NAME>
2-Ethylbutanal

$$$$