Basic information
- CAS
874-61-3- Standard SMILES
O=C1CCC(C(=O)O)CC1- InChIKey
OWLXUYGCLDGHJJ-UHFFFAOYSA-N- Molecular formula
- C7H10O3
- Average molar mass
- 142.15 g/mol
- Monoisotopic mass
- 142.06299418
Overview
4-oxocyclohexanecarboxylic acid is a 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. It is a member of cyclohexanones and a 5-oxo monocarboxylic acid. It is functionally related to a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a 4-oxocyclohexanecarboxylate.
Names & identifiers
- Preferred name
- 4-Oxocyclohexanecarboxylic acid
- IUPAC
- 4-oxocyclohexane-1-carboxylic acid
- English name
- 4-Oxocyclohexanecarboxylic acid
- Molecular formula
- C7H10O3
- Molecular weight
- 142.15
Names & synonyms
4-Oxocyclohexanecarboxylic acid874-61-34-Ketocyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-oxo-4-Oxo-chcaCHEBI:1921DTXSID80236325RefChem:100275DTXCID80158816677-204-7MFCD00102035cyclohexanone-4-carboxylic acid
Show more names
4-oxocyclohexane-1-carboxylic acidAKOS 90408AKOS BB-9760ASINEX-REAG BAS 135169794-Oxocyclohexanecarboxylic4-Ketocyclohexylcarboxylic acid4-OXYCYCLOHEXANE CARBOXYLIC ACID
SCHEMBL61261-cyclohexanone-4-carboxylic acid4-Oxocyclohexanecarboxylic acid, 97%EN300-886244-Carboxycyclohexanone4-oxocyclohexane carboxylic acid4-oxocyclohexanecarboxylicacid4-Oxo-cyclohexanecarboxylic acid
Database identifiers
- CAS
874-61-3- PubChem CID
- 192730
- DTXSID
DTXSID80236325- ChEBI
CHEBI:1921
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 152
Physicochemical properties
- Melting point
- 65 · 65-71℃
- Boiling point
- 210 °C · 210 °C(Press: 25 Torr)
- Density
- 1.233 · 1.233±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO, Methanol
- form
- Solid
- pka
- 4.43 · 4.43±0.20(Predicted)
- color
- Off-White
- InChI
- InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)
- InChIKey
- OWLXUYGCLDGHJJ-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)CCC(=O)CC1
- CAS DataBase Reference
- 874 · 874-61-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (83.3%)
Safety data
- wgk
- 3
- hs_code
- 2918300090
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P280-P301+P312+P330-P305+P351+P338+P310
Chemistry & industry
Applications
Uses4-Oxocyclohexanecarboxylic Acid is used in the preparation of Indomethacin (I641000) analogues used in the treatment of prostate cancer. In addition it is used in the synthesis of β-alanine derivatives as glucagon receptor antagonists.
Upstream & downstream products
Downstream products
Suppliers100 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
西安凯美科新材料有限公司13720451009 13720451009 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司
Related reactions
29 records
Compound notes
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