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81007-68-3 | Heptanenitrile, 4,4-dimethyl-
CAS No: 81007-68-3 Catalog No: AG005HIX MDL No:
Product Description
Catalog Number:
AG005HIX
Chemical Name:
Heptanenitrile, 4,4-dimethyl-
CAS Number:
81007-68-3
Molecular Formula:
C9H17N
Molecular Weight:
139.2380
IUPAC Name:
4,4-dimethylheptanenitrile
InChI:
InChI=1S/C9H17N/c1-4-6-9(2,3)7-5-8-10/h4-7H2,1-3H3
InChI Key:
ZNNKKUIFCXCPSW-UHFFFAOYSA-N
SMILES:
CCCC(CCC#N)(C)C
Properties
Complexity:
127
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.136g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
139.242g/mol
Monoisotopic Mass:
139.136g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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