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Di-O-Methyl-Β-Cyclodextrin
CAS: 51166-71-3 | C56H98O35
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
51166-71-3
Molecular Formula:
C56H98O35
Molecular Mass:
1331.37 g/mol
Names and Synonyms:
Di-O-Methyl-Β-Cyclodextrin
β-Cyclodextrin, 2A,2B,2C,2D,2E,2F,2G,6A,6B,6C,6D,6E,6F,6G-tetradeca-O-methyl-
2,4,7,9,12,14,17,19,22,24,27,29,32,34-Tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane, β-cyclodextrin deriv.
2A,2B,2C,2D,2E,2F,2G,6A,6B,6C,6D,6E,6F,6G-Tetradeca-O-methyl-β-cyclodextrin
Tetradecakis-2,6-O-methylcycloheptaamylose
Dimethyl-β-cyclodextrin
2A,6A-Di-O-methyl-β-cyclodextrin
Tetradeca-O-methyl-β-cyclodextrin
Di-O-methyl-β-cyclodextrin
Heptakis(2,6-di-O-methyl)-β-cyclodextrin
2,6-Di-O-methyl-β-cyclodextrin
Dimeb
Heptakis(2,6-di-O-methyl)-β-cyclodextrin
2,6-Dimethyl-β-cyclodextrin
Dimeb 50
Beta W 7M1.8
Hepta-(2,6-di-oxy-methyl)-β-cyclodextrin
Identifiers:
SMILES:
COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OC)[C@@H](O[C@H]4[C@H](O)[C@@H](OC)[C@@H](O[C@H]5[C@H](O)[C@@H](OC)[C@@H](O[C@H]6[C@H](O)[C@@H](OC)[C@@H](O[C@H]7[C@H](O)[C@@H](OC)[C@@H](O[C@H]8[C@H](O)[C@@H](OC)[C@@H](O[C@H]1[C@H](O)[C@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC
InChI:
InChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/h22-63H,15-21H2,1-14H3/t22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1
Key Properties
Melting Point
299-305 °C (decomp)
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 | 1331.37 g/mol | CAS Common Chemistry |
| 1331.365 g/mol | RDKit | |
| 1330.5888648359999 g/mol | RDKit | |
| Canonical SMILES | OC1C(OC)C2OC(COC)C1OC3OC(COC)C(OC4OC(COC)C(OC5OC(COC)C(OC6OC(COC)C(OC7OC(COC)C(OC8OC(COC)C(O2)C(O)C8OC)C(O)C7OC)C(O)C6OC)C(O)C5OC)C(O)C4OC)C(O)C3OC | CAS Common Chemistry |
| InChI | InChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/h22-63H,15-21H2,1-14H3/t22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QGKBSGBYSPTPKJ-UZMKXNTCSA-N | CAS Common Chemistry |
| Melting Point | 299-305 °C (decomp) | CAS Common Chemistry |
| Name | Di-O-methyl-β-cyclodextrin | CAS Common Chemistry |
| Heavy Atom Count | 91 | RDKit |
| Hydrogen Bond Acceptors | 35 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 400.0500000000002 Ų | RDKit |
| LogP | -6.073200000000046 | RDKit |
| Molar Refractivity | 295.49660000000017 | RDKit |
