Mrv1652309122023052D          

 11 11  0  0  0  0            999 V2000
10000.749710001.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.464610000.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.177310001.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.892210000.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.177310001.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.036910000.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.322410001.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.607810000.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6078 9999.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3222 9999.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0369 9999.9008    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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3214

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

> <INCHI_KEY>
QUKGYYKBILRGFE-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.032454846971223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl acetate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.6470214589999999

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.005728626239905

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.025400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3214

> <NAME>
Benzyl acetate

> <CAS>
140-11-4

> <SYNONYMS>
(acetoxymethyl)benzene; Acetato de bencilo; Acetic acid benzyl ester; Acetic acid phenylmethyl ester; Acetic acid, benzyl ester; Acetic acid, phenylmethyl ester; alpha-Acetoxytoluene; Benzyl acetate + glycine combination; Benzyl acetic acid; Benzyl ester of acetic acid; Benzyl ethanoate; Benzylester kyseliny octove; FEMA 2135; Nchem.167-comp5; Phenylmethyl acetate; Phenylmethyl ethanoate; Plastolin I

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Plant Toxin; Metabolite; Fragrance Toxin; Household Toxin; Natural Compound

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