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Home > Nitro Compounds > 123464-39-1
123464-39-1 | Octanoic acid, 5-(nitromethyl)-, ethyl ester
CAS No: 123464-39-1 Catalog No: AG000KO9 MDL No:
Product Description
Catalog Number:
AG000KO9
Chemical Name:
Octanoic acid, 5-(nitromethyl)-, ethyl ester
CAS Number:
123464-39-1
Molecular Formula:
C11H21NO4
Molecular Weight:
231.2887
IUPAC Name:
ethyl 5-(nitromethyl)octanoate
InChI:
InChI=1S/C11H21NO4/c1-3-6-10(9-12(14)15)7-5-8-11(13)16-4-2/h10H,3-9H2,1-2H3
InChI Key:
IPHMQLWJHLQCME-UHFFFAOYSA-N
SMILES:
CCCC(C[N+](=O)[O-])CCCC(=O)OCC
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.147g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.292g/mol
Monoisotopic Mass:
231.147g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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