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Bis(3,4-Dimethylbenzylidene) Sorbitol
CAS: 135861-56-2 | C24H30O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135861-56-2
Molecular Formula:
C24H30O6
Molecular Mass:
414.50 g/mol
Names and Synonyms:
Bis(3,4-Dimethylbenzylidene) Sorbitol
D-Glucitol, 1,3:2,4-bis-O-[(3,4-dimethylphenyl)methylene]-
1,3:2,4-Di(3,4-dimethylbenzylidene)sorbitol
Bis(3,4-dimethylbenzylidene) sorbitol
Millad 3988I
DMDBS
1,3:2,4-Di(3,4-dimethylbenzylidene)-D-sorbitol
ZC 3
1,3:2,4-Di-O-3,4-dimethylbenzylidene-D-sorbitol
Chiclear 390
Millad 3998
Geniset DXR
Nucleating Agent 3988
Jadewin 3988
TH 3988
ST-NC 38
ZN 3S
[1,3]Dioxino[5,4-d]-1,3-dioxin, D-glucitol deriv.
1,3:2,4-Bis-O-[(3,4-dimethylphenyl)methylene]-D-glucitol
1,3:2,4-Bis(3,4-dimethylbenzylidene)sorbitol
1,3:2,4-Bis-O-(3,4-dimethylbenzylidene)-D-sorbitol
1,3:2,4-Bis(3′,4′-dimethylbenzylidene)sorbitol
Millad 3988
Millad 8C41-10
Identifiers:
SMILES:
Cc1ccc(C2OC[C@@H]3OC(c4ccc(C)c(C)c4)O[C@H]([C@H](O)CO)[C@@H]3O2)cc1C
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/t19-,20+,21-,22-,23?,24?/m1/s1
Key Properties
Melting Point
267.1-267.9 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.50 g/mol | CAS Common Chemistry |
| 414.49800000000016 g/mol | RDKit | |
| 414.2042386799999 g/mol | RDKit | |
| Canonical SMILES | OCC(O)C1OC(OC2COC(OC21)C3=CC=C(C(=C3)C)C)C4=CC=C(C(=C4)C)C | CAS Common Chemistry |
| 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/t19-,20+,21-,22-,23?,24?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YWEWWNPYDDHZDI-JJKKTNRVSA-N | CAS Common Chemistry |
| Melting Point | 267.1-267.9 °C | CAS Common Chemistry |
| Name | Bis(3,4-dimethylbenzylidene) sorbitol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.38000000000001 Ų | RDKit |
| LogP | 3.1702800000000018 | RDKit |
| Molar Refractivity | 110.97760000000005 | RDKit |
