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Ethyl 2-oxocyclohexanecarboxylate

CAT: 0013-GTR19245608-02Size: 100 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19245608-02Size:100 g
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Description
Ethyl 2-oxocyclohexanecarboxylate is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
CAS Number
1655-07-8
Smiles
O=C (OCC) C (CCCC1) C1=O
Molecular Formula
C9H14O3
Molecular Weight
170.2057
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ethyl 2-oxocyclohexanecarboxylate
CAS Number1655-07-8
PubChem CID95543
IUPAC Nameethyl 2-oxocyclohexane-1-carboxylate
Molecular FormulaC9H14O3
Molecular Weight170.21
XLogP1.4
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity186
SMILES
CCOC(=O)C1CCCCC1=O
InChI
InChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3
InChIKey
FGSGHBPKHFDJOP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-oxocyclohexanecarboxylate
CAS: 1655-07-8
CID: 95543
Formula: C9H14O3
MW: 170.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight170.21
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass170.094294304
Monoisotopic Mass170.094294304
Topological Polar Surface Area43.4 Ų
Heavy Atom Count12
Formal Charge0
Complexity186
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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