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Home > Nitro Compounds > 89631-00-5
89631-00-5 | Octanoic acid, 3-methyl-4-nitro-, methyl ester
CAS No: 89631-00-5 Catalog No: AG003WP6 MDL No:
Product Description
Catalog Number:
AG003WP6
Chemical Name:
Octanoic acid, 3-methyl-4-nitro-, methyl ester
CAS Number:
89631-00-5
Molecular Formula:
C10H19NO4
Molecular Weight:
217.2622
IUPAC Name:
methyl 3-methyl-4-nitrooctanoate
InChI:
InChI=1S/C10H19NO4/c1-4-5-6-9(11(13)14)8(2)7-10(12)15-3/h8-9H,4-7H2,1-3H3
InChI Key:
BAJVTGZJPAYPRC-UHFFFAOYSA-N
SMILES:
CCCCC(C(CC(=O)OC)C)[N+](=O)[O-]
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.131g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.265g/mol
Monoisotopic Mass:
217.131g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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