| Specification: |
This chemical is called Tetrahydro-4-(2-methoxyphenyl)-2H-pyran-4-carboxylic acid, and its systematic name is (2-methoxyphenyl) tetrahydropyran-4-carboxylate. With the molecular formula of C13H16O4, its molecular weight is 236.26. In addition, the CAS registry number of this chemical is 1039931-72-0.
Other characteristics of this chemical can be summarised as followings: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.845; (4)ACD/LogD (pH 7.4): 1.845; (5)ACD/BCF (pH 5.5): 14.869; (6)ACD/BCF (pH 7.4): 14.869; (7)ACD/KOC (pH 5.5): 240.293; (8)ACD/KOC (pH 7.4): 240.293; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 62.164 cm3; (15)Molar Volume: 204.636 cm3; (16)Polarizability: 24.644×10-24 cm3; (17)Surface Tension: 40.731 dyne/cm; (18)Density: 1.203 g/cm3; (19)Flash Point: 141.353 °C; (20)Enthalpy of Vaporization: 56.753 kJ/mol; (21)Boiling Point: 325.414 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccccc1OC(=O)C2CCOCC2
(2)InChI: InChI=1/C13H16O4/c1-15-11-4-2-3-5-12(11)17-13(14)10-6-8-16-9-7-10/h2-5,10H,6-9H2,1H3
(3)InChIKey: DINXFHAVKIROHM-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C13H16O4/c1-15-11-4-2-3-5-12(11)17-13(14)10-6-8-16-9-7-10/h2-5,10H,6-9H2,1H3
(5)Std. InChIKey: DINXFHAVKIROHM-UHFFFAOYSA-N
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