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138779-12-1 | 2-Butanone, 1-(nitrooxy)-
CAS No: 138779-12-1 Catalog No: AG0019JI MDL No:
Product Description
Catalog Number:
AG0019JI
Chemical Name:
2-Butanone, 1-(nitrooxy)-
CAS Number:
138779-12-1
Molecular Formula:
C4H7NO4
Molecular Weight:
133.1027
IUPAC Name:
2-oxobutyl nitrate
InChI:
InChI=1S/C4H7NO4/c1-2-4(6)3-9-5(7)8/h2-3H2,1H3
InChI Key:
OVISQPFXRZOZFI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)OCC(=O)CC
Properties
Complexity:
116
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
133.038g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
133.103g/mol
Monoisotopic Mass:
133.038g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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