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Home > Nitro Compounds > 2985-50-4
2985-50-4 | 3-METHYL-4-NITRO-BUTYRIC ACID ETHYL ESTER
CAS No: 2985-50-4 Catalog No: AG003JQ6 MDL No:
Product Description
Catalog Number:
AG003JQ6
Chemical Name:
3-METHYL-4-NITRO-BUTYRIC ACID ETHYL ESTER
CAS Number:
2985-50-4
Molecular Formula:
C7H13NO4
Molecular Weight:
175.1824
IUPAC Name:
ethyl 3-methyl-4-nitrobutanoate
InChI:
InChI=1S/C7H13NO4/c1-3-12-7(9)4-6(2)5-8(10)11/h6H,3-5H2,1-2H3
InChI Key:
JKTDAZYGVHGBEO-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)CC(CC(=O)OCC)C
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.084g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
175.184g/mol
Monoisotopic Mass:
175.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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