Methyl 1-cyclohexene-1-carboxylate

The IUPAC name of Methyl 1-cyclohexene-1-carboxylate is methyl cyclohexene-1-carboxylate. With the CAS registry number 18448-47-0, it is also named as 1-Cyclohexene-1-carboxylic acid, methyl ester. The product's categories are Aromatic Esters; Heterocyclic / Aliphatic Series; C8 to C9; Carbonyl Compounds; Esters. Besides, it is clear colorless liquid, which should be sealed in a dark, ventilated and dry place. When you are using this chemical, please do not breathe vapour. And you should avoid contact with skin and eyes. In addition, its molecular formula is C₈H₁₂O₂ and molecular weight is 140.18.

The other characteristics of this product can be summarized as: (1)EINECS: 242-331-5; (2)ACD/LogP: 2.44; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.44; (5)ACD/LogD (pH 7.4): 2.44; (6)ACD/BCF (pH 5.5): 42.03; (7)ACD/BCF (pH 7.4): 42.03; (8)ACD/KOC (pH 5.5): 505.55; (9)ACD/KOC (pH 7.4): 505.55; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 2; (13)Polar Surface Area: 26.3 Å²; (14)Index of Refraction: 1.476; (15)Molar Refractivity: 38.22 cm³; (16)Molar Volume: 135.3 cm³; (17)Polarizability: 15.15×10^-24cm³; (18)Surface Tension: 35.4 dyne/cm; (19)Density: 1.035 g/cm³; (20)Flash Point: 73.9 °C; (21)Enthalpy of Vaporization: 42.97 kJ/mol; (22)Boiling Point: 193.5 °C at 760 mmHg; (23)Vapour Pressure: 0.463 mmHg at 25 °C.

Preparation of Methyl 1-cyclohexene-1-carboxylate: this chemical can be prepared by 1-bromo-cyclohexanecarboxylic acid methyl ester.



This reaction needs quinoline at temperature of 120 °C for 60 min. The yield is 96 %.

Uses of Methyl 1-cyclohexene-1-carboxylate: it can react with butylmagnesium bromide to get 2-butyl-cyclohexanecarboxylic acid methyl ester.



This reaction needs TMSCl, HMPA, diethyl ether, tetrahydrofuran, CuBr and CuBr₂ at temperature of -46 °C for 1 hour. The yield is 99 %.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: COC(=O)C1=CCCCC1
(2)InChI: InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
(3)InChIKey: KXPWRCPEMHIZGU-UHFFFAOYSA-N