Basic information
- CAS
23068-96-4- Standard SMILES
CCOC(=O)C1C(C)=CC(=O)CC1(C)C- InChIKey
ZJFLUTUHAQHFCA-UHFFFAOYSA-N- Molecular formula
- C12H18O3
- Average molar mass
- 210.27 g/mol
- Monoisotopic mass
- 210.12559444
Names & identifiers
- Preferred name
- Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
- IUPAC
- ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
- English name
- ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
- Molecular formula
- C12H18O3
- Molecular weight
- 210.27
Names & synonyms
23068-96-4Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylateEINECS 245-410-2DTXSID20945747RefChem:593496DTXCID301374057245-410-2Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-enecarboxylateSCHEMBL10655589NS000507493,3,5-trimethyl-4-ethoxycarbonyl-5-cyclohexen-1-oneEthyl 4-Oxo-2,6,6-Trimethylcyclohex-2-Ene-1-Carboxylate
Show more names
2,6,6-Trimethyl-4-oxo-2-cyclohexene-1-carboxylic acid ethyl ester2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-4-oxo-, ethyl ester
2,6,6-Trimethyl-4-oxo-cyclohex-2-enecarboxylic acid ethyl ester
Database identifiers
- CAS
23068-96-4- PubChem CID
- 90877
- DTXSID
DTXSID20945747- EC Number
- 245-410-2
- Nikkaji
- J318.395E
Properties
Computed structural properties
- XLogP
- 1.6
- 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
- 313
Physicochemical properties
- Boiling point
- 137 °C · 137 °C(Press: 10 Torr)
- Density
- 1.016 · 1.016±0.06 g/cm3(Predicted)
- vapor pressure
- 0.2 Pa · 0.2Pa at 20℃
- form
- Liquid
- LogP
- 1.9 at · 1.9 at 35℃ and pH7
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-4-oxo-, ethyl ester
Status: Active Update: 19-12-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18718
Hazard Classes and CategoriesNot Classified
Safety data
- REACH Registrations
- Active
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
3 records
Compound notes
Loading…