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Molecule
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
Identifiers
CAS Registry Number
135861-56-2
SMILES
Cc1ccc(C2OC[C@@H]3OC(c4ccc(C)c(C)c4)O[C@H]([C@H](O)CO)[C@@H]3O2)cc1C
InChI Key
YWEWWNPYDDHZDI-JJKKTNRVSA-N
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
Names and Synonyms
- Bis(3,4-Dimethylbenzylidene) Sorbitol Systematic Name
- D-Glucitol, 1,3:2,4-bis-O-[(3,4-dimethylphenyl)methylene]- Synonym
- 1,3:2,4-Di(3,4-dimethylbenzylidene)sorbitol Synonym
- Bis(3,4-dimethylbenzylidene) sorbitol Synonym
- Millad 3988I Synonym
- DMDBS Synonym
- 1,3:2,4-Di(3,4-dimethylbenzylidene)-D-sorbitol Synonym
- ZC 3 Synonym
- 1,3:2,4-Di-O-3,4-dimethylbenzylidene-D-sorbitol Synonym
- Chiclear 390 Synonym
- Millad 3998 Synonym
- Geniset DXR Synonym
- Nucleating Agent 3988 Synonym
- Jadewin 3988 Synonym
- TH 3988 Synonym
- ST-NC 38 Synonym
- ZN 3S Synonym
- [1,3]Dioxino[5,4-d]-1,3-dioxin, D-glucitol deriv. Synonym
- 1,3:2,4-Bis-O-[(3,4-dimethylphenyl)methylene]-D-glucitol Synonym
- 1,3:2,4-Bis(3,4-dimethylbenzylidene)sorbitol Synonym
- 1,3:2,4-Bis-O-(3,4-dimethylbenzylidene)-D-sorbitol Synonym
- 1,3:2,4-Bis(3′,4′-dimethylbenzylidene)sorbitol Synonym
- Millad 3988 Synonym
- Millad 8C41-10 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.50 g/mol | CAS Common Chemistry |
| 414.49800000000016 g/mol | RDKit | |
| 414.498 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 |
| 77.38 Ų | RDKit | |
| LogP | 3.1702800000000018 | RDKit |
| 3.1703 | RDKit | |
| Molar Refractivity | 110.97760000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 414.2042386799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 414.50 g/mol. Edit any field — others recompute live.
