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Home > Nitro Compounds > 128013-61-6
128013-61-6 | Hexanoic acid, 3-(nitromethyl)-, ethyl ester
CAS No: 128013-61-6 Catalog No: AG000XOW MDL No:MFCD27996024
Product Description
Catalog Number:
AG000XOW
Chemical Name:
Hexanoic acid, 3-(nitromethyl)-, ethyl ester
CAS Number:
128013-61-6
Molecular Formula:
C9H17NO4
Molecular Weight:
203.2356
MDL Number:
MFCD27996024
IUPAC Name:
ethyl 3-(nitromethyl)hexanoate
InChI:
InChI=1S/C9H17NO4/c1-3-5-8(7-10(12)13)6-9(11)14-4-2/h8H,3-7H2,1-2H3
InChI Key:
CRUVGEHKMFFRSF-UHFFFAOYSA-N
SMILES:
CCCC(C[N+](=O)[O-])CC(=O)OCC
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.116g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.238g/mol
Monoisotopic Mass:
203.116g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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