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Ethyl 2-nitrobutyrate

CAT: 0024-sc-234940Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-234940Size:1 g
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CAS Number
2531-81-9

Chemical Information

Ethyl 2-nitrobutyrate
CAS Number2531-81-9
PubChem CID3709577
IUPAC Nameethyl 2-nitrobutanoate
Molecular FormulaC6H11NO4
Molecular Weight161.16
XLogP1.4
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count11
Formal Charge0
Complexity151
SMILES
CCC(C(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C6H11NO4/c1-3-5(7(9)10)6(8)11-4-2/h5H,3-4H2,1-2H3
InChIKey
IENPWWUIYXMCJY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-nitrobutyrate
CAS: 2531-81-9
CID: 3709577
Formula: C6H11NO4
MW: 161.16
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight161.16
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass161.06880783
Monoisotopic Mass161.06880783
Topological Polar Surface Area72.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity151
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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