Basic information
- CAS
4095-02-7- Standard SMILES
CCOC(=O)CCC1CCCCC1=O- InChIKey
MTKILJJDTJQCBS-UHFFFAOYSA-N- Molecular formula
- C11H18O3
- Average molar mass
- 198.26 g/mol
- Monoisotopic mass
- 198.12559443
Names & identifiers
- Preferred name
- Ethyl 3-(2-oxocyclohexyl)propanoate
- IUPAC
- ethyl 3-(2-oxocyclohexyl)propanoate
- English name
- Ethyl2-cyclohexanonepropionate
- Molecular formula
- C11H18O3
- Molecular weight
- 198.26
Names & synonyms
ethyl 3-(2-oxocyclohexyl)propanoate4095-02-7DTXSID10312202RefChem:343142DTXCID10263326Cyclohexanepropanoic acid, 2-oxo-, ethyl ester2-Oxocyclohexanepropanoic Acid Ethyl Esterethyl 3-(2-oxocyclohexyl)propionateNSC251078SCHEMBL6036885AKOS024324075NSC-251078
Show more names
Ethyl2-cyclohexanonepropionate
DA-201303-(2-oxo-cyclohexyl)-propionic acid ethyl ester2-OXOCYCLOHEXANEPROPANOIC ACID, ETHYL ESTER
Database identifiers
- CAS
4095-02-7- PubChem CID
- 317752
- DTXSID
DTXSID10312202- Nikkaji
- J845.237G
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Boiling point
- 140 · 140-143 °C(Press: 12 Torr)
- Density
- 1.035 g/cm3 · 1.0350 g/cm3
- solubility
- soluble in DCM, Ethyl Acetate, Methanol
- form
- Oil
- color
- Yellow
Chemistry & industry
Applications
Uses2-Oxocyclohexanepropanoic Acid Ethyl Ester is an intermediate in the synthesis of Hexahydrocoumarin (H293905), a derivative of Coumarin (C755380) that is used as a fragrance ingredient.
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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