alpha-Oxocyclohexaneacetic acid

HCID 78060CAS 4354-49-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)C(=O)C1CCCCC1
InChIKey: IMCSZGFLUYCDOG-UHFFFAOYSA-N
Molecular formula: C8H12O3
Average molar mass: 156.18 g/mol
Monoisotopic mass: 156.07864424

Names & identifiers

Preferred name: alpha-Oxocyclohexaneacetic acid
IUPAC: 2-cyclohexyl-2-oxoacetic acid
English name: alpha-oxocyclohexaneacetic acid
Molecular formula: C8H12O3
Molecular weight: 156.18

Names & synonyms

2-cyclohexyl-2-oxoacetic acid4354-49-8alpha-Oxocyclohexaneacetic acid6FDP7R48PMEINECS 224-426-3DTXSID90195873CYCLOHEXANEACETIC ACID, .ALPHA.-OXO-Cyclohexaneacetic acid, alpha-oxo-RefChem:111362DTXCID30118364224-426-3MFCD01318468

Show more names

Oxocyclohexylacetic acidCyclohexyloxoacetic acidα-Oxocyclohexaneacetic acidα-oxo-Cyclohexaneacetic acidCyclohexaneacetic acid,R-oxo-Cyclohexaneacetic acid, a-oxo-cyclohexaneacetic acid, α-oxo-

2-Cyclohexyl-2-oxo-acetic acidcyclohexyl(oxo)acetic acidcyclohexylglyoxylic acidUNII-6FDP7R48PM2-cyclohexyl-2-oxoaceticacid2-oxo-2-cyclohexylacetic acidSCHEMBL26501572-(Cyclohexyl)-2-oxoacetic acid

Database identifiers

CAS: 4354-49-8
PubChem CID: 78060
DTXSID: DTXSID90195873
UNII: 6FDP7R48PM
EC Number: 224-426-3
Nikkaji: J205.732H

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 168

Physicochemical properties

Melting point: 45 · 45-49 °C
Boiling point: 90 · 90-100 °C(Press: 0.5 Torr)
Density: 1.18 · 1.180±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 2.61 · 2.61±0.54(Predicted)
Appearance: Off-white to light yellow Solid
FDA UNII: 6 FDP7R48PM · 6FDP7R48PM
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesOxocyclohexaneacetic Acid is used in preparation of substituted Bicyclic compounds as Farnesoid X receptor modulators. This compound can also be used for catalytic applications for green oxidation of alkenes to ketones and diketones. By preparing this compound as FKBP51 and FKBP52 inhibitors, it can be used to treat psychiatric disorders.