Mrv1652305271900042D          

 10  9  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
    2.3349    1.1270    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
    1.6204   -0.1105    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
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4913

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3

> <INCHI_KEY>
MRABAEUHTLLEML-UHFFFAOYSA-N

> <FORMULA>
C7H14O3

> <MOLECULAR_WEIGHT>
146.1843

> <EXACT_MASS>
146.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.252217462877827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 2-hydroxypropanoate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.9979635526666663

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.999429786371088

> <JCHEM_PKA_STRONGEST_BASIC>
-3.673849411441286

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
37.4825

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl lactate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4913

> <NAME>
Butyl lactate

> <CAS>
138-22-7

> <SYNONYMS>
2-Hydroxy-butyl ester(2S)-Propanoic acid; 2-Hydroxypropanoic acid butyl ester; Butyl (S)-2-hydroxypropionate; Butyl 2-hydroxypropanoate; Butyl alpha -hydroxypropionate; Butyl alpha-hydroxypropionate; Butyl L-lactate; Butyl lactic acid; Butylester kyseliny mlecne; FEMA 2205; Lactic acid N-butyl ester; Lactic acid, butyl ester; N-Butyl lactate; Propanoic acid, 2-hydroxy-, butyl ester

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

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