Mrv1572004191604142D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014874

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOC(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3

> <INCHI_KEY>
VFGRALUHHHDIQI-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.159

> <EXACT_MASS>
132.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.331173794290786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 2-hydroxyacetate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.4291993103333334

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.128231005481961

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6175117582021894

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
32.9886

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 2-hydroxyacetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acetic acid, hydroxy-, butyl ester

> <CAS>
7397-62-8

> <SYNONYMS>
butyl 2-hydroxyacetate; butyl glycollate; Butyl hydroxyacetate

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