Mrv1652303202019022D          

 12 11  0  0  0  0            999 V2000
   -1.4271   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139   -0.6238    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
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011708

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCOC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3

> <INCHI_KEY>
XAPCMTMQBXLDBB-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.52007400307047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl butanoate

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.2806891983333326

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032619683221385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.7163

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butanoic acid, hexyl ester

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011708

> <GENERIC_NAME>
Hexyl butyrate

$$$$