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Methyl 2-oxocyclohexylcarboxylate

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Name

Methyl 2-oxocyclohexylcarboxylate

EINECS 255-306-9
CAS No. 41302-34-5 Density 1.111 g/cm3
PSA 43.37000 LogP 0.91870
Solubility N/A Melting Point N/A
Formula C8H12O3 Boiling Point 230.8 °C at 760 mmHg
Molecular Weight 156.181 Flash Point 94.8 °C
Transport Information N/A Appearance clear colorless to slightly yellow liquid
Safety 23-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 41302-34-5 (2-METHOXYCARBONYLCYCLOHEXANONE) Hazard Symbols N/A
Synonyms

2-(Methoxycarbonyl)cyclohexanone;2-Carbomethoxycyclohexanone;2-Oxocyclohexanecarboxylic acid methyl ester;Methyl 2-cyclohexanonecarboxylate;Methyl 2-oxo-1-cyclohexanecarboxylate;Methyl 2-oxocyclohexanecarboxylate;

Article Data 55

Methyl 2-oxocyclohexylcarboxylate Specification

The CAS register number of Cyclohexanecarboxylicacid, 2-oxo-, methyl ester is 41302-34-5. It also can be called as Methyl 2-oxocyclohexanecarboxylate and the IUPAC name about this chemical is methyl 2-oxocyclohexane-1-carboxylate. The molecular formula about this chemical is C8H12O3 and the molecular weight is 156.18. When you are using it, please do not breathe vapour and avoid contact with skin and eyes.

Physical properties about Cyclohexanecarboxylicacid, 2-oxo-, methyl ester are: (1)ACD/LogP: 0.29; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 43.37Å2; (5)Index of Refraction: 1.463; (6)Molar Refractivity: 38.75 cm3; (7)Molar Volume: 140.5 cm3; (8)Polarizability: 15.36x10-24cm3; (9)Surface Tension: 38.2 dyne/cm; (10)Flash Point: 94.9 °C; (11)Enthalpy of Vaporization: 46.74 kJ/mol; (12)Boiling Point: 230.8 °C at 760 mmHg; (13)Vapour Pressure: 0.0646 mmHg at 25°C.

Preparation: this chemical can be prepared by heptanedioic acid dimethyl ester at ambient temperature. This reaction will need reagent TiCl4, Bu3N, TMSOTf and solvent toluene. The reaction time is 3 hour(s). The yield is about 60%.

Uses of Cyclohexanecarboxylicacid, 2-oxo-, methyl ester: it can be used to produce 2-oxo-1-propyl-cyclohexanecarboxylic acid methyl ester with 1-iodo-propane. This reaction will need reagent NaOMe and solvent dimethylsulfoxide, methanol.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CCCC[C@@H]1C(=O)OC
(2)InChI: InChI=1/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6H,2-5H2,1H3/t6-/m0/s1
(3)InChIKey: JEENWEAPRWGXSG-LURJTMIEBR
(4)Std. InChI: InChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6H,2-5H2,1H3/t6-/m0/s1
(5)Std. InChIKey: JEENWEAPRWGXSG-LURJTMIESA-N

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