Basic information
- CAS
4017-57-6- Standard SMILES
CCOC(=O)C1CCCCCCCC1=O- InChIKey
ZNYACCYOKFCOOU-UHFFFAOYSA-N- Molecular formula
- C12H20O3
- Average molar mass
- 212.28 g/mol
- Monoisotopic mass
- 212.1412445
Names & identifiers
- Preferred name
- Ethyl 2-oxocyclononanecarboxylate
- IUPAC
- ethyl 2-oxocyclononane-1-carboxylate
- English name
- ethyl 2-oxocyclononanecarboxylate
- Molecular formula
- C12H20O3
- Molecular weight
- 212.29
Names & synonyms
Ethyl 2-oxocyclononanecarboxylateethyl 2-oxocyclononane-1-carboxylate4017-57-6EINECS 223-679-72-ethoxycarbonyl-cyclononanoneSCHEMBL7392059DTXSID60960611NS00049218Cyclononanecarboxylic acid, 2-oxo-, ethyl ester2-Oxocyclononanecarboxylic acid ethyl ester
Database identifiers
- CAS
4017-57-6- PubChem CID
- 107210
- DTXSID
DTXSID60960611- EC Number
- 223-679-7
- Nikkaji
- J217.832J
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Boiling point
- 145 · 145-150 °C(Press: 11 Torr)
- Density
- 1.009 · 1.009±0.06 g/cm3(Predicted)
- pka
- 12.32 · 12.32±0.20(Predicted)
Chemistry & industry
Suppliers2 total
上海马氏化学科技有限公司19916721580 · [email protected]
河北药成医药科技有限责任公司19903117580 19903117510 · [email protected]
Related reactions
6 records
Compound notes
Loading…