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29509-04-4 | Pentanenitrile, 2,4,4-trimethyl-3-oxo-
CAS No: 29509-04-4 Catalog No: AG002YLU MDL No:MFCD11105088
Product Description
Catalog Number:
AG002YLU
Chemical Name:
Pentanenitrile, 2,4,4-trimethyl-3-oxo-
CAS Number:
29509-04-4
Molecular Formula:
C8H13NO
Molecular Weight:
139.1949
MDL Number:
MFCD11105088
IUPAC Name:
2,4,4-trimethyl-3-oxopentanenitrile
InChI:
InChI=1S/C8H13NO/c1-6(5-9)7(10)8(2,3)4/h6H,1-4H3
InChI Key:
YZYCNKBQLMRDMT-UHFFFAOYSA-N
SMILES:
CC(C(=O)C(C)(C)C)C#N
EC Number:
249-672-9
Properties
Complexity:
179
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.1g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
139.198g/mol
Monoisotopic Mass:
139.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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