Mrv0541 08251414102D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3469

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3

> <INCHI_KEY>
DCKVNWZUADLDEH-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.996319737687246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-2-yl acetate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.2184537160000004

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0019442574831015

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.104200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sec-butyl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3469

> <NAME>
Polyvinyl acetate

> <CAS>
9003-20-7

> <SYNONYMS>
1-acetoxyethylene; Acetate de vinyle; Acetic acid ethenyl ester; Acetic acid ethylene ether; Acetic acid vinyl ester; Acetoxyethene; Acetoxyethylene; Essigsaeurevinylester; Ethanoic acid, ethenyl ester; Ethenyl ethanoate; Octan winylu; Polyvinyl acetic acid; Vinile (acetato di); Vinyl a monomer; Vinyl ethanoate; Vinylester kyseliny octove; VYAC; Zeset t

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Glue Component; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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