3-CYCLOHEXENE-1-CARBOXYLIC ACID METHYL ESTER

The 3-Cyclohexene-1-carboxylicacid, methyl ester, with the CAS registry number 6493-77-2, is also known as Methyl cyclohex-3-enecarboxylate. It belongs to the product category of Aromatic Esters. Its EINECS number is 229-376-6. This chemical's molecular formula is C₈H₁₂O₂ and molecular weight is 140.17968. Its IUPAC name is called methyl cyclohex-3-ene-1-carboxylate. This chemical's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties of 3-Cyclohexene-1-carboxylicacid, methyl ester: (1)ACD/LogP: 1.88; (2)ACD/LogD (pH 5.5): 1.88; (3)ACD/LogD (pH 7.4): 1.88; (4)ACD/BCF (pH 5.5): 15.86; (5)ACD/BCF (pH 7.4): 15.86; (6)ACD/KOC (pH 5.5): 251.64; (7)ACD/KOC (pH 7.4): 251.64; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.468; (11)Molar Refractivity: 38.22 cm³; (12)Molar Volume: 137.3 cm³; (13)Surface Tension: 34 dyne/cm; (14)Density: 1.02 g/cm³; (15)Flash Point: 49.4 °C; (16)Enthalpy of Vaporization: 41.12 kJ/mol; (17)Boiling Point: 174.9 °C at 760 mmHg; (18)Vapour Pressure: 1.18 mmHg at 25°C.

Preparation: this chemical can be prepared by buta-1,3-diene and acrylic acid methyl ester. This reaction will need solvent toluene. The reaction time is 10 hours with reaction temperature of 170 °C.

Uses of 3-Cyclohexene-1-carboxylicacid, methyl ester: it can be used to produce butane-1,2,4-tricarboxylic acid. This reaction will need reagent 71percent aq. HNO₃, ammonium vanadate, Cu and solvent H₂O. The yield is about 82%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1CCC=CC1
(2)InChI: InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
(3)InChIKey: IPUNVLFESXFVFH-UHFFFAOYSA-N