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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 Weight: 1134.987000000001 g/mol

Names and Synonyms:

Β-Cyclodextrin
BCD
Kleptose STD
VTS 270
HP-β-CD
Dexipar β-100
Cavatex W 7
B 100H
CYL 3190
Cawatex W 7
Cavamax W 7 Food
CAVAMAX W7 Pharma
Dexy Pearl 100
Celdex B 100H
Rindex B
Cibatex OC-CLD
Celdex B 100z
Cyclodextrin Beta W 7M1.8
BW 7 (polysaccharide)
NSC 269471
BW 7
Cavamax W 7
Celdex B 100
Kleptose B
Kleptose
Betadex
Rhodocap N
Ringdex BL
Ringdex B
Celdex N
NSC 314334
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
β-Dextrin
Schardinger β-dextrin
β-Cycloheptaamylose
Cyclomaltoheptaose
β-Cycloamylose
Cycloheptaglucan
Cycloheptaglucosan
Dextrin, β-cyclo
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.
Cycloheptaamylose
β-Cyclodextrin

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

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.

External Resources

PubChem CAS NIST

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 1134.99 g/mol Legacy Database
cas-canonical-smile 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 None Legacy Database
cas-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 None Legacy Database
cas-inchi-key InChIKey=WHGYBXFWUBPSRW-FOUAGVGXSA-N None Legacy Database
cas-melting-point 293-294 °C (decomp) None Legacy Database
cas-name β-Cyclodextrin None Legacy Database
LogP -15.230600000000031 RDKit

Molecular

Property Value Source
Molecular Weight 1134.987000000001 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 1134.3697639400002 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 77 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 35 count RDKit
Hydrogen Bond Donors 21 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 7 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 554.0500000000003 Ų RDKit

Molar

Property Value Source
Molar Refractivity 228.43379999999962 RDKit

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