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CAS No.: | 72150-22-2 |
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Name: | 4,7-epoxy-3a,4,7,7a-tetrahydroisobenzofuran-1(3h)-one |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C8H8O3 |
Molecular Weight: | 152.15 |
Synonyms: | 4,10-Dioxatricyclo[5.2.1.02,6]-8-decen-3-one;NSC 323756;3a,4,7,7a-tetrahydro-4,7-epoxy-2-benzofuran-1(3H)-one; |
Density: | 1.366 g/cm3 |
Melting Point: | 93 °C |
Boiling Point: | 338 °C at 760 mmHg |
Flash Point: | 139.8 °C |
PSA: | 35.53000 |
LogP: | 0.11280 |
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The 4,10-Dioxatricyclo[5.2.1.0(2,6)]decan-8-en-3-one, with the CAS registry number 72150-22-2, has the systematic name of 3a,4,7,7a-tetrahydro-4,7-epoxy-2-benzofuran-1(3H)-one. It should be stored in sealed containers, and should keep dry and cool at the same time. And the molecular formula of the chemical is C8H8O3.
The characteristics of 4,10-Dioxatricyclo[5.2.1.0(2,6)]decan-8-en-3-one are as followings: (1)ACD/LogP: -0.78; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.558; (8)Molar Refractivity: 35.94 cm3; (9)Molar Volume: 111.3 cm3; (10)Polarizability: 14.24×10-24cm3; (11)Surface Tension: 44.2 dyne/cm; (12)Density: 1.366 g/cm3; (13)Flash Point: 139.8 °C; (14)Enthalpy of Vaporization: 58.13 kJ/mol; (15)Boiling Point: 338 °C at 760 mmHg; (16)Vapour Pressure: 0.000101 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1OCC3C1C/2OC3\C=C\2
(2)InChI: InChI=1/C8H8O3/c9-8-7-4(3-10-8)5-1-2-6(7)11-5/h1-2,4-7H,3H2
(3)InChIKey: KIAQKKYOUVIGII-UHFFFAOYAO