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71097-31-9 | Heptanenitrile, 3,6-dimethyl-
CAS No: 71097-31-9 Catalog No: AG005E8Z MDL No:
Product Description
Catalog Number:
AG005E8Z
Chemical Name:
Heptanenitrile, 3,6-dimethyl-
CAS Number:
71097-31-9
Molecular Formula:
C9H17N
Molecular Weight:
139.2380
IUPAC Name:
3,6-dimethylheptanenitrile
InChI:
InChI=1S/C9H17N/c1-8(2)4-5-9(3)6-7-10/h8-9H,4-6H2,1-3H3
InChI Key:
OENLOBHLXYCYDJ-UHFFFAOYSA-N
SMILES:
N#CCC(CCC(C)C)C
Properties
Complexity:
118
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:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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