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

  • Name 1,3:2,4-Bis(3,4-dimethylobenzylideno) sorbitol
  • EINECSN/A
  • CAS No. 135861-56-2
  • Density1.196 g/cm3
  • PSA77.38000
  • LogP3.17020
  • Solubility40-47600ng/L at 20℃
  • Melting Point>250oC
  • FormulaC24H30O6
  • Boiling Point611.599 °C at 760 mmHg
  • Molecular Weight414.499
  • Flash Point323.684 °C
  • Transport InformationN/A
  • Appearancewhite powder
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 135861-56-2 (1,3:2,4-Bis(3,4-dimethylobenzylideno) sorbitol)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data7

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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