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21426-37-9

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Basic Information
CAS No.: 21426-37-9
Name: Dispiro[2.0.2.2]octane
Article Data: 4
Molecular Structure:
Molecular Structure of 21426-37-9 (Dispiro[2.0.2.2]octane)
Formula: C8H12
Molecular Weight: 108.183
Synonyms: Dispiro[2.0.2.2]octane
Density: 1.02 g/cm3
Boiling Point: 152.8 °C at 760 mmHg
Flash Point: 22.8 °C
PSA: 0.00000
LogP: 2.34060
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Specification

This chemical is called Dispiro[2.0.2.2]octane, and its systematic name is Dispiro[2.0.2.2]octane. With the molecular formula of C8H12, its molecular weight is 108.18. The CAS registry number of the chemical is 21426-37-9. 

Other characteristics of Dispiro[2.0.2.2]octane can be summarised as followings: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 117.36; (6)ACD/BCF (pH 7.4): 117.36; (7)ACD/KOC (pH 5.5): 1054.32; (8)ACD/KOC (pH 7.4): 1054.32; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.539; (13)Molar Refractivity: 32.97 cm3; (14)Molar Volume: 105.1 cm3; (15)Polarizability: 13.07×10-24cm3; (16)Surface Tension: 34.2 dyne/cm; (17)Density: 1.02 g/cm3; (18)Flash Point: 22.8 °C; (19)Enthalpy of Vaporization: 37.36 kJ/mol; (20)Boiling Point: 152.8 °C at 760 mmHg; (22)Vapour Pressure: 4.4 mmHg at 25°C.

Production method of this chemical: The Dispiro[2.0.2.2]octane could be obtained by the reactants of Diiodomethane and 4-Methylenespiro[2.3]hexane. This reaction needs the reagent of Zn, CuCl, and the solvent of Diethyl ether. The yield is 95 %. In addition, this reaction should be taken for 15 hours at heated condition.

The Dispiro[2.0.2.2]octane could be obtained by the reactants of Diiodomethane and 4-Methylenespiro[2.3]hexane

You can still convert the following datas into molecular structure:
1.SMILES: C1CC13CCC23CC2
2.InChI: InChI=1/C8H12/c1-2-7(1)5-6-8(7)3-4-8/h1-6H2
3.InChIKey: KHCZAHBPHDGNJP-UHFFFAOYAR
4.Std. InChI: InChI=1S/C8H12/c1-2-7(1)5-6-8(7)3-4-8/h1-6H2
5.Std. InChIKey: KHCZAHBPHDGNJP-UHFFFAOYSA-N