Basic information
- Standard SMILES
CCOC(=O)C1CCCC1=O- InChIKey
JHZPNBKZPAWCJD-UHFFFAOYSA-N- Molecular formula
- C8H12O3
- Average molar mass
- 156.18 g/mol
- Monoisotopic mass
- 156.07864424
Overview
structure in first source
Names & identifiers
- Preferred name
- Ethyl 2-oxocyclopentanecarboxylate
- IUPAC
- ethyl 2-oxocyclopentane-1-carboxylate
- English name
- Ethyl 2-oxocyclopentanecarboxylate
- Molecular formula
- C8H12O3
- Molecular weight
- 156.18
Names & synonyms
Ethyl 2-oxocyclopentanecarboxylate611-10-9DTXSID80871790RefChem:138631DTXCID20819414210-253-0ethyl 2-oxocyclopentane-1-carboxylate2-CarbethoxycyclopentanoneEthyl cyclopentanone-2-carboxylateMFCD00001412Cyclopentanecarboxylic acid, 2-oxo-, ethyl esterCyclopentanone-2-carboxylic acid ethyl ester
Show more names
2-OxocyclopentanecarboxylateEhtyl2-oxocycLAKOS AU36-M83opentanecarboxyLEthyl 2-oxocyclopent
Ethyl 2-oxo-1-cyclopentanecarboxylate2-(Ethoxycarbonyl)cyclopentanoneEthyl 2-cyclopentanonecarboxylate.alpha.-(Carboethoxy)cyclopentanone2-Carboethoxycyclopentanone2-Ethoxycarbonylcyclopentanone2-Carbethoxy-1-cyclopentanone2-Oxocyclopentanecarboxylic acid ethyl ester
Database identifiers
- CAS
611-10-9- PubChem CID
- 69136
- DTXSID
DTXSID80871790- ChEMBL
CHEMBL3747058- EC Number
- 210-253-0
- Nikkaji
- J23.239D
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 174
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
Physical DescriptionClear colorless to light yellow liquid; [Acros Organics MSDS]
Physicochemical properties
- Boiling point
- 102 · 102-104 °C/11 mmHg (lit.)
- Density
- 1.054 g/mL · 1.054 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.452(lit.)
- Flash point
- 172 °F · 172 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Liquid
- pka
- 12.02 · 12.02±0.20(Predicted)
- color
- Clear colorless to pale yellow
- Water Solubility
- insoluble
- BRN
- 387787 · 387787
- InChI
- InChI=1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6H,2-5H2,1H3
- InChIKey
- JHZPNBKZPAWCJD-UHFFFAOYSA-N
- SMILES
- C1(C(OCC)=O)CCCC1=O
- LogP
- 0.33 · 0.330 (est)
- CAS DataBase Reference
- 611 · 611-10-9(CAS DataBase Reference)
- NIST Chemistry Reference
- 2 · Cyclopentanecarboxylic acid, 2-oxo-, ethyl ester(611-10-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 210 e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501 · P210e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 23 · 23-24/25-36/37-26
- WGK Germany
- 3 · 3
- F
- 10 · 10
- HazardClass
- IRRITANT
- HS Code
- 29183000 · 29183000
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.
Warning
H227 (25%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationCyclopentanecarboxylic acid, 2-oxo-, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryMay cause irritation; [Acros Organics MSDS]
Hazard Classes and CategoriesFlam. Liq. 4 (25%)
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29183000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 23-24/25-36/37-26
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501
Chemistry & industry
Applications
DescriptionEthyl 2-oxocyclopentanecarboxylate (EOCPC) is a multifunctional organic reagent that can be used as a pharmaceutical intermediate or raw material for chemical synthesis. EOCPC reacts with kaolinite to prepare intercalation compounds. It also participates in Michael reactions and diazonium transfer reactions for the preparation of other active ingredients.
UsesPharmaceutical intermediate.
UsesEthyl 2-oxocyclopentanecarboxylate was used in stereoselective synthesis of (±)-cis,cis-spiro[4.4]nonane-1,6-diol. It was also used in the synthesis of tanikolide.
General DescriptionPhase-transfer benzylation reaction of ethyl 2-oxocyclopentanecarboxylate with benzyl bromide in microreactor has been investigated. Ethyl 2-oxocyclopentanecarboxylate participates in cobalt (II) Schiff′s base complex catalyzed oxidation of primary and secondary alcohols.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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