Mrv0541 05061306022D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4909

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+

> <INCHI_KEY>
BWHOZHOGCMHOBV-BQYQJAHWSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.585602757129312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-phenylbut-3-en-2-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4657117826666664

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.68292834586809

> <JCHEM_PKA_STRONGEST_BASIC>
-4.800398655053069

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.61100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BENZ

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4909

> <NAME>
Benzylideneacetone

> <CAS>
122-57-6

> <SYNONYMS>
(3E)-4-Phenyl-3-buten-2-one; (3E)-4-phenylbut-3-en-2-one; (E)-4-Phenyl-3-buten-2-one; 1-Buten-3-one-1-phenyl; 2-Phenylvinyl methyl ketone; 3-BUTEN,2-ONE,4-PHENYL (TRANS) BENZALACETONE; 4-Phenyl-(E)-3-Buten-2-one; 4-Phenyl-3-Buten-2-one; 4-Phenyl-3-butene-2-one; 4-Phenylbut-3-en-2-one; 4-Phenylbutenone; Acetocinnamone; Benzalaceton; Benzalacetone; Benzilidene acetone; Benzilideneacetone; Benzylidene acetone; Benzylideneacetone, (e)-isomer; Benzylideneacetone, (z)-isomer; FEMA 2881; Ghl.PD_Mitscher_leg0.147; Ketone, methyl STYRYL; Methyl 2-phenylvinyl ketone; Methyl beta -STYRYL ketone; Methyl beta-STYRYL ketone; Methyl STYRYL acetone; Methyl styryl ketone; Methyl trans-STYRYL ketone; STYRYL methyl ketone; T-Pbo; TPBO; trans-4-Phenyl-3-buten-2-one; trans-4-Phenyl-3-butene-2-one; trans-4-Phenylbut-3-en-2-one; Trans-benzalacetone; Trans-benzylidenacetone; Trans-benzylideneacetone

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

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