Mrv1652303202019012D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.7145    2.0625    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3468

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

> <INCHI_KEY>
RWGFKTVRMDUZSP-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.817769418826202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(propan-2-yl)benzene

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.218254966666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.2488

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cumene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3468

> <NAME>
Isopropylbenzene

> <CAS>
98-82-8

> <SYNONYMS>
(1-methylethyl)-Benzene; (1-Methylethyl)benzene; (1-methylethyl)benzene (cumene); (methylethyl)benzene; (propan-2-yl)benzene; 1-Methylethyl-Benzene; 1-Methylethylbenzene, 9CI; 2-Fenilpropano; 2-Fenyl-propaan; 2-Phenyl-Propane; 2-Phenylpropane; Benzene, (1-methylethyl)-, oxidized, polyphenyl residues; Benzene, (1-methylethyl)-, oxidized, sulfurized by-products; Benzene, isopropyl; Benzene,isopropyl cumol; Cumeen; Cumene; CUMENE (CUMENE HYDROPEROXIDE (80-15-9)); Cumol; I-Propyl-Benzene; I-Propylbenzene; Iso-propylbenzene (cumene); Isopropilbenzene; Isopropyl-Benzene; Isopropyl-benzol; Isopropylbenzeen; Isopropylbenzen; Isopropylbenzol; Oxidized cumene polyphenyl residues; Phenol bottoms; Polyphenyl residue; Propane, 2-phenyl; Sulfurized BY-product of cumene oxidation

> <TYPES>
Organic Compound; Gasoline Additive/Component; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

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