Mrv1652303202019002D          

  9  8  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    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
    3.6829    0.0000    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
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4851

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3

> <INCHI_KEY>
MLFHJEHSLIIPHL-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.177509520567913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl acetate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.533466452666667

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993831859009882

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.83500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
banana oil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4851

> <NAME>
Isopentyl acetate

> <CAS>
123-92-2

> <SYNONYMS>
1-Butanol, 3-methyl-, 1-acetate; 1-Butanol, 3-methyl-, acetate; 3-Methyl butyl ester acetic acid; 3-Methyl-1-butanol acetate; 3-Methyl-1-butanol, acetate; 3-Methyl-1-butanyl acetate; 3-Methyl-1-butyl acetate; 3-Methylbutyl acetate; 3-Methylbutyl ethanoate; FEMA 2055; Isoamyl acetate; Isoamyl ethanoate; Isopentyl acetic acid; Isopentyl ethanoate

> <TYPES>
Organic Compound; Solvent; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

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