Methyl 4-oxocyclohexanecarboxylate

HCID 226643

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Basic information

CAS: 6297-22-9
Standard SMILES: COC(=O)C1CCC(=O)CC1
InChIKey: BLYKGTCYDJZLFB-UHFFFAOYSA-N
Molecular formula: C8H12O3
Average molar mass: 156.18 g/mol
Monoisotopic mass: 156.07864424

Names & identifiers

Preferred name: Methyl 4-oxocyclohexanecarboxylate
IUPAC: methyl 4-oxocyclohexane-1-carboxylate
English name: Methyl 4-ketocyclohexanecarboxylate
Molecular formula: C8H12O3
Molecular weight: 156.18

Names & synonyms

methyl 4-oxocyclohexanecarboxylate6297-22-9DTXSID50280517RefChem:157647DTXCID60231671InChI=1/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1Hmethyl 4-oxocyclohexane-1-carboxylateMETHYL 4-KETOCYCLOHEXANECARBOXYLATE4-Oxo-cyclohexanecarboxylic acid methyl esterMFCD00270324cyclohexanecarboxylic acid, 4-oxo-, methyl esterMethyl cyclohexanone-4-carboxylate

Show more names

4-carbomethoxycyclohexanoneMethyl 4-cyclohexanonecarboxylatemethyl 4-oxocyclohexancarboxylate4-CYCLOHEXANE CARBOXYLIC ACID METHYL ESTERCyclohexanecarboxylic acid, 4-oxo-, methyl este

methyl4-oxocyclohexanecarboxylatemethyl 4-ketocyclohexane carboxylateCS-W005848PB431904-oxo-cyclohexane-1-carboxylic acid methyl ester4-(Methoxycarbonyl)cyclohexanone4-oxo-Cyclohexanecarboxylic Acid Methyl Ester; 4-(Methoxycarbonyl)cyclohexanone; Methyl 4-Ketocyclohexanecarboxylate; Methyl cyclohexanone-4-carboxylate; NSC 17321;NSC 17321

Database identifiers

CAS: 6297-22-9
PubChem CID: 226643
DTXSID: DTXSID50280517
EC Number: 613-123-5
Nikkaji: J22.828A

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 164

Physicochemical properties

Boiling point: 96 · 96-97 °C(Press: 8.0 Torr)
Density: 1.11 g/ml · 1.11g/ml
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Chloroform, Methanol
form: Oil
color: Clear Colourless
InChI: InChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1H3
InChIKey: BLYKGTCYDJZLFB-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CCC(=O)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319-H335
Precautionary statements: 305 · P305+P351+P338
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Cyclohexanecarboxylic acid, 4-oxo-, methyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Safety data

hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H227-H315-H319-H335
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

UsesMethyl 4-Oxocyclohexanecarboxylate is an intermediate for preparation of imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for treatment of sleep disorders.