Basic information
- CAS
1655-07-8- Standard SMILES
CCOC(=O)C1CCCCC1=O- InChIKey
FGSGHBPKHFDJOP-UHFFFAOYSA-N- Molecular formula
- C9H14O3
- Average molar mass
- 170.21 g/mol
- Monoisotopic mass
- 170.09429431
Names & identifiers
- Preferred name
- Ethyl 2-oxocyclohexanecarboxylate
- IUPAC
- ethyl 2-oxocyclohexane-1-carboxylate
- English name
- Ethyl 2-oxocyclohexanecarboxylate
- Molecular formula
- C9H14O3
- Molecular weight
- 170.21
Names & synonyms
Ethyl 2-oxocyclohexanecarboxylateCyclohexanecarboxylic acid, 2-oxo-, ethyl ester2-CarbethoxycyclohexanoneEthyl 2-cyclohexanonecarboxylateEthyl cyclohexanone-2-carboxylate2-(Ethoxycarbonyl)cyclohexanone2-Cyclohexanonecarboxylic acid ethyl ester2-Oxocyclohexanecarboxylic acid ethyl esterEthyl 1-oxo-2-cyclohexanecarboxylateEthyl 2-oxo-1-cyclohexanecarboxylateEthyl 2-oxocylohexanecarboxylateEthyl 2-oxylcyclohexanecarboxylic
Show more names
Ethyl-2-oxocyclohexanonecarboxylateAKOS 91391AKOS MSC-0386ohexanonecarboxyLEthyl 2-cyclohexanonResatorvid Impurity 5LABOTEST-BB LT00159541Ethyl cylcohexanecarboxylate
2-Carbethoxy cyclohexanoneUNII-8V73BMH08ZNSC 187448V73BMH08ZEthyl 2-cyclohexanone-1-carboxylateEINECS 216-731-5NSC-18744AI3-04506
Database identifiers
- CAS
1655-07-8- PubChem CID
- 95543
- DTXSID
DTXSID70883706- UNII
- 8V73BMH08Z
- EC Number
- 216-731-5
- Nikkaji
- J40.677E
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Melting point
- 101 °C · 101 °C
- Boiling point
- 106 °C/11 · 106 °C/11 mmHg (lit.)
- Density
- 1.064 g/mL · 1.064 g/mL at 25 °C (lit.)
- vapor pressure
- 8.7 Pa · 8.7Pa at 25℃
- refractive index
- 20 · n20/D 1.477(lit.)
- Flash point
- 185 °F · 185 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Sparingly)
- pka
- 12.06 · 12.06±0.20(Predicted)
- form
- Oil
- color
- Colourless
- Water Solubility
- Soluble in water.
- BRN
- 608356 · 608356
- InChI
- 1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3
- InChIKey
- FGSGHBPKHFDJOP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C1CCCCC1=O
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (3 of 9) of reports.
Warning
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Cyclohexanecarboxylic acid, 2-oxo-, ethyl ester
Status: Active Update: 19-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11699
Cyclohexanecarboxylic acid, 2-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29183000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 23-24/25-37/39-26-36
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCyclohexanecarboxylic acid, 2-oxo-, ethyl ester: ACTIVE
Applications
UsesEthyl 2-oxocyclohexanecarboxylate is used to produce other chemicals. For example, it can react with 4-methyl-aniline to get 2-oxo-cyclohexanecarboxylic acid p-toluidide. The reaction occurs with reagent DMAP
UsesEthyl 2-Oxocyclohexanecarboxylate is used in biocatalysis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
283 records
Compound notes
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