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CAS No.: | 41302-34-5 |
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Name: | 2-METHOXYCARBONYLCYCLOHEXANONE |
Article Data: | 55 |
Molecular Structure: | |
Formula: | C8H12O3 |
Molecular Weight: | 156.181 |
Synonyms: | 2-(Methoxycarbonyl)cyclohexanone;2-Carbomethoxycyclohexanone;2-Oxocyclohexanecarboxylic acid methyl ester;Methyl 2-cyclohexanonecarboxylate;Methyl 2-oxo-1-cyclohexanecarboxylate;Methyl 2-oxocyclohexanecarboxylate; |
EINECS: | 255-306-9 |
Density: | 1.111 g/cm3 |
Boiling Point: | 230.8 °C at 760 mmHg |
Flash Point: | 94.8 °C |
Appearance: | clear colorless to slightly yellow liquid |
Safety: | 23-24/25 |
PSA: | 43.37000 |
LogP: | 0.91870 |
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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