Specification: |
The IUPAC name of 1,3-Isobenzofurandione, hexahydromethyl- is 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione. With the CAS registry number 25550-51-0, it is also named as 2,3,5,6-tetrahydro-2-methylphthalic anhydride; 3a-Methylhexahydro-2-benzofuran-1,3-dione. It is colorless transparent liquid which can be used as epoxy curing agents, epoxy matrix composites and adhesive agents.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 2.08; (6)ACD/BCF (pH 7.4): 2.08; (7)ACD/KOC (pH 5.5): 58.76; (8)ACD/KOC (pH 7.4): 58.76; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.505; (13)Molar Refractivity: 41.42 cm3; (14)Molar Volume: 139.4 cm3; (15)Polarizability: 16.42×10-24 cm3; (16)Surface Tension: 42.6 dyne/cm; (17)Enthalpy of Vaporization: 52.92 kJ/mol; (18)Vapour Pressure: 0.00214 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 168.078644; (21)MonoIsotopic Mass: 168.078644; (22)Topological Polar Surface Area: 43.4; (23)Heavy Atom Count: 12; (24)Complexity: 246.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C1OC(=O)C2(C1CCCC2)C;
2.InChI: InChI=1/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3;
3.InChIKey: VYKXQOYUCMREIS-UHFFFAOYAC.
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