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Home > Nitro Compounds > 17977-11-6
17977-11-6 | 2-Propenoic acid, 2-methyl-, 2-nitrobutyl ester
CAS No: 17977-11-6 Catalog No: AG00279D MDL No:
Product Description
Catalog Number:
AG00279D
Chemical Name:
2-Propenoic acid, 2-methyl-, 2-nitrobutyl ester
CAS Number:
17977-11-6
Molecular Formula:
C8H13NO4
Molecular Weight:
187.1931
IUPAC Name:
2-nitrobutyl 2-methylprop-2-enoate
InChI:
InChI=1S/C8H13NO4/c1-4-7(9(11)12)5-13-8(10)6(2)3/h7H,2,4-5H2,1,3H3
InChI Key:
DOEOZIKIOFMZJE-UHFFFAOYSA-N
SMILES:
CCC([N+](=O)[O-])COC(=O)C(=C)C
EC Number:
241-898-6
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.084g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.195g/mol
Monoisotopic Mass:
187.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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