2-Oxabicyclo[3.1.0]hex-3-ene-6-carboxylic acid methyl ester (89639-85-0)

The 2-Oxabicyclo[3.1.0]hex-3-ene-6-carboxylic acid methyl ester, with the CAS registry number 89639-85-0, has the systematic name of methyl 4-oxabicyclo[3.1.0]hex-2-ene-6-carboxylate. It belongs to the product category of Carboxylicester. And the molecular formula of the chemical is C₇H₈O₃.

The characteristics of 2-Oxabicyclo[3.1.0]hex-3-ene-6-carboxylic acid methyl ester are as followings: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.549; (4)ACD/LogD (pH 7.4): 0.549; (5)ACD/BCF (pH 5.5): 1.539; (6)ACD/BCF (pH 7.4): 1.539; (7)ACD/KOC (pH 5.5): 47.39; (8)ACD/KOC (pH 7.4): 47.39; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 33.27 cm³; (15)Molar Volume: 109.424 cm³; (16)Polarizability: 13.189×10^-24cm³; (17)Surface Tension: 42.026 dyne/cm; (18)Density: 1.281 g/cm³; (19)Flash Point: 72.456 °C; (20)Enthalpy of Vaporization: 43.156 kJ/mol; (21)Boiling Point: 195.361 °C at 760 mmHg; (22)Vapour Pressure: 0.421 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COC(=O)C1C2C1OC=C2
(2)InChI: InChI=1/C7H8O3/c1-9-7(8)5-4-2-3-10-6(4)5/h2-6H,1H3
(3)InChIKey: DZFWDBPAHMWYPV-UHFFFAOYAY