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72214-33-6 | 2-Propenenitrile,3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CAS No: 72214-33-6 Catalog No: AG005JFW MDL No:
Product Description
Catalog Number:
AG005JFW
Chemical Name:
2-Propenenitrile,3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CAS Number:
72214-33-6
Molecular Formula:
C12H17N
Molecular Weight:
175.2701
IUPAC Name:
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enenitrile
InChI:
InChI=1S/C12H17N/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h5,7H,4,6,8H2,1-3H3/b7-5+
InChI Key:
KRFUZADFDPVFRO-FNORWQNLSA-N
SMILES:
N#CC=CC1=C(C)CCCC1(C)C
EC Number:
276-488-6
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
175.136g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
175.275g/mol
Monoisotopic Mass:
175.136g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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