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1,3:2,4-Bis(3,4-dimethylobenzylideno) sorbitol

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Name

1,3:2,4-Bis(3,4-dimethylobenzylideno) sorbitol

EINECS
CAS No. 135861-56-2 Density 1.196 g/cm3
PSA 77.38000 LogP 3.17020
Solubility Melting Point >250oC
Formula C24H30O6 Boiling Point 611.599 °C at 760 mmHg
Molecular Weight 414.49 Flash Point 323.684 °C
Transport Information Appearance white powder
Safety Risk Codes
Molecular Structure Molecular Structure of 135861-56-2 (1,3:2,4-Bis(3,4-dimethylobenzylideno) sorbitol) Hazard Symbols
Synonyms

D-Glucitol,1,3:2,4-bis-O-[(3,4-dimethylphenyl) methylene]-;Millad 3988;Nucleating Agent NA-3;di-(3,4-dimethylbenzylidene) sorbitol;Sorbitol-based;1,3:2,4-bis-O-(3,4-dimethylbenzylidene)-D-sorbitol(DMDBS);

 

1,3:2,4-Bis(3,4-dimethylobenzylideno) sorbitol Synthetic route

5973-71-7

3,4-dimethylbenzaldehyde

50-70-4

D-sorbitol

135861-56-2

1,3:2,4-di-O-(3,4-dimethylbenzylidene)-D-sorbitol

Conditions
ConditionsYield
toluene-4-sulfonic acid In acetonitrile at 20℃; for 12h; Product distribution / selectivity;99%
With trimethyl orthoformate; bismuth(lll) trifluoromethanesulfonate In methanol at 20℃; for 48h; Product distribution / selectivity;99%
With trimethyl orthoformate; bismuth(lll) trifluoromethanesulfonate In methanol at 20℃; for 49h; Product distribution / selectivity; Heating / reflux;99%

1,3:2,4-Bis(3,4-dimethylobenzylideno) sorbitol Specification

The 1,3:2,4-Bis(3,4-dimethylobenzylideno) sorbitol is an organic compound with the formula C24H30O6. With the CAS registry number 135861-56-2, the systematic name of this chemical is 1-[2,6-bis(3,4-dimethylphenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol (non-preferred name). Besides, it is secondary generation of sorbierite type of polyolefine Nucleating agent. Moreover, it also can be used in rubber, chemical fiber, textile, printing, coating, and pigment, etc.

Physical properties about 1,3:2,4-Bis(3,4-dimethylobenzylideno) sorbitol are: (1)ACD/LogP: 5.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 25913; (6)ACD/BCF (pH 7.4): 25913; (7)ACD/KOC (pH 5.5): 50210; (8)ACD/KOC (pH 7.4): 50210; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 77.38 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 112.633 cm3; (15)Molar Volume: 346.684 cm3; (16)Polarizability: 44.651×10-24cm3; (17)Surface Tension: 44.477 dyne/cm; (18)Density: 1.196 g/cm3; (19)Flash Point: 323.684 °C; (20)Enthalpy of Vaporization: 95.474 kJ/mol; (21)Boiling Point: 611.599 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O1C(C3OC(OCC3OC1c2ccc(c(c2)C)C)c4ccc(c(c4)C)C)C(O)CO
(2)InChI: InChI=1/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3
(3)InChIKey: YWEWWNPYDDHZDI-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3
(5)Std. InChIKey: YWEWWNPYDDHZDI-UHFFFAOYSA-N

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