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Β-Cyclodextrin
CAS: 7585-39-9 | C42H70O35
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7585-39-9
Molecular Formula:
C42H70O35
Molecular Mass:
1134.99 g/mol
Names and Synonyms:
Β-Cyclodextrin
β-Cyclodextrin
Cycloheptaamylose
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.
Dextrin, β-cyclo
Cycloheptaglucosan
Cycloheptaglucan
β-Cycloamylose
Cyclomaltoheptaose
β-Cycloheptaamylose
Schardinger β-dextrin
β-Dextrin
Stereoisomer of 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
NSC 314334
Celdex N
Ringdex B
Ringdex BL
Rhodocap N
Betadex
Kleptose
Kleptose B
Celdex B 100
Cavamax W 7
BW 7
NSC 269471
BW 7 (polysaccharide)
Cyclodextrin Beta W 7M1.8
Celdex B 100z
Cibatex OC-CLD
Rindex B
Celdex B 100H
Dexy Pearl 100
CAVAMAX W7 Pharma
Cavamax W 7 Food
Cawatex W 7
CYL 3190
B 100H
Cavatex W 7
Dexipar β-100
HP-β-CD
VTS 270
Kleptose STD
BCD
Identifiers:
SMILES:
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChI:
InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
Key Properties
Melting Point
293-294 °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 | 1134.99 g/mol | CAS Common Chemistry |
| 1134.987000000001 g/mol | RDKit | |
| 1134.3697639400002 g/mol | RDKit | |
| Canonical SMILES | OCC1OC2OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(O)C(O)C(OC6CO)OC7C(O)C(O)C(OC7CO)OC8C(O)C(O)C(OC8CO)OC1C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WHGYBXFWUBPSRW-FOUAGVGXSA-N | CAS Common Chemistry |
| Melting Point | 293-294 °C (decomp) | CAS Common Chemistry |
| Name | β-Cyclodextrin | CAS Common Chemistry |
| Heavy Atom Count | 77 | RDKit |
| Hydrogen Bond Acceptors | 35 | RDKit |
| Hydrogen Bond Donors | 21 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 554.0500000000003 Ų | RDKit |
| LogP | -15.230600000000031 | RDKit |
| Molar Refractivity | 228.43379999999962 | RDKit |
