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116673-45-1

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Basic Information
CAS No.: 116673-45-1
Name: BIS-(3,4,5-TRIMETHOXYPHENYL)-1,3-DIOXOLANE
Article Data: 1
Cas Database
Molecular Structure:
Molecular Structure of 116673-45-1 (BIS-(3,4,5-TRIMETHOXYPHENYL)-1,3-DIOXOLANE)
Formula: C21H26O8
Molecular Weight: 406.433
Synonyms: 1,3-Dioxolane,2,4-bis(3,4,5-trimethoxyphenyl)-, trans-(?à)-;1,3-Dioxolane, 2,4-bis(3,4,5-trimethoxyphenyl)-,trans-;
Density: 1.19 g/cm3
Boiling Point: 517.422 °C at 760 mmHg
Flash Point: 208.333 °C
PSA: 73.84000
LogP: 3.52490
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Specification

The 1,3-Dioxolane,2,4-bis(3,4,5-trimethoxyphenyl)-, (2R,4R)-rel-, with its CAS registry number 116673-45-1, has the systematic name of 2,2-bis(3,4,5-trimethoxyphenyl)-1,3-dioxolane. With the molecular foumula of C21H26O8, its formula weight is 406.43. Besides, its product categories are including Aromatics Compounds; Aromatics.

The characteristics of 1,3-Dioxolane,2,4-bis(3,4,5-trimethoxyphenyl)-, (2R,4R)-rel- are as follows: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.074; (4)ACD/LogD (pH 7.4): 2.074; (5)ACD/BCF (pH 5.5): 22.179; (6)ACD/BCF (pH 7.4): 22.179; (7)ACD/KOC (pH 5.5): 319.919; (8)ACD/KOC (pH 7.4): 319.919; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 73.84 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 105.911 cm3; (15)Molar Volume: 341.616 cm3; (16)Polarizability: 41.986×10-24cm3; (17)Surface Tension: 40.262 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 208.333 °C; (20)Enthalpy of Vaporization: 75.994 kJ/mol; (21)Boiling Point: 517.422 °C at 760 mmHg.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:COc1cc(cc(c1OC)OC)C2(OCCO2)c3cc(c(c(c3)OC)OC)OC
(2)InChI:InChI=1/C21H26O8/c1-22-15-9-13(10-16(23-2)19(15)26-5)21(28-7-8-29-21)14-11-17(24-3)20(27-6)18(12-14)25-4/h9-12H,7-8H2,1-6H3
(3)InChIKey:SSRRZLGQMHONMM-UHFFFAOYAP
(4)Std. InChI:InChI=1S/C21H26O8/c1-22-15-9-13(10-16(23-2)19(15)26-5)21(28-7-8-29-21)14-11-17(24-3)20(27-6)18(12-14)25-4/h9-12H,7-8