Mrv0541 02241221282D          

  9  7  0  0  0  0            999 V2000
   -1.0003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003656

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8.C4H8/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;1H2,2-3H3

> <INCHI_KEY>
VHOQXEIFYTTXJU-UHFFFAOYSA-N

> <FORMULA>
C9H16

> <MOLECULAR_WEIGHT>
124.2233

> <EXACT_MASS>
124.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.5765817381686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbuta-1,3-diene; 2-methylprop-1-ene

> <JCHEM_LOGP>
1.8773858616666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.5764

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
isobutylene; isoprene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4698

> <NAME>
Isobutylene-isoprene copolymer

> <CAS>
9010-85-9

> <SYNONYMS>
1,3-Butadiene, 2-methyl-, polymer with 2-methyl-1-propene; 2-Methyl-1,3-butadiene polymer with 2-methyl-1-propene; Butyl rubber; Butyl rubber, brominated; Chlorinated isobutylene, isoprene polymer; Isobutylene, isoprene polymer, brominated; Isobutylene-isoprene copolymer, chlorinated; Isobutylene/isoprene copolymer; Poly(isobutylene-co-isoprene)

> <TYPES>
Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

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