Mrv1652305261923592D          

  7  6  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    0.0000    0.0000    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
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4894

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3

> <INCHI_KEY>
SHOJXDKTYKFBRD-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.517105586030617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpent-3-en-2-one

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.4925690816666672

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.779440963436034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2768925272799105

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.798000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesityl oxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4894

> <NAME>
4-Methyl-3-penten-2-one, 9CI

> <CAS>
141-79-7

> <SYNONYMS>
(CH3)2C=CHC(=O)CH3; 1-Methylpent-2-en-4-one; 2,2-Dimethylvinyl methyl ketone; 2-Methyl-2-penten-4-one; 2-Methyl-2-pentenone-4; 2-Methyl-4-oxo-2-pentene; 3-Isohexen-2-one; 3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE; 4-Methyl-3-penten-2-on; 4-Methyl-3-Penten-2-one; 4-Methyl-3-penten-2-one (mesityl oxide); 4-Methyl-3-penten-2-one, 9ci; 4-Methyl-3-pentene-2-one; 4-Methylpent-3-en-2-one; 4-Metil-3-penten-2-one; FEMA 3368; Isobutenyl methyl ketone; Isopropylidene acetone; Isopropylidene-Acetone; Isopropylideneacetone; Mesityl oxide; Mesityloxid; Mesityloxyde; Methyl 2,2-dimethylvinyl ketone; Methyl 2-methyl-1-propenyl ketone; Methyl isobutenyl ketone; Ossido di mesitile; Oxyde de mesityle

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

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