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Molecule

Α-Cyclodextrin

CAS: 10016-20-3 · C36H60O30

2D Structure

3D Structure

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Basic Information

CAS Registry Number
10016-20-3
Molecular Formula
C36H60O30
Molecular Mass
972.85 g/mol

Identifiers

CAS Registry Number

10016-20-3

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]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO

InChI Key

HFHDHCJBZVLPGP-RWMJIURBSA-N

InChI

InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,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-/m1/s1

Names and Synonyms

  • Α-Cyclodextrin Common Name
  • α-Cyclodextrin Synonym
  • Cyclohexaamylose Synonym
  • 2,4,7,9,12,14,17,19,22,24,27,29-Dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane, α-cyclodextrin deriv. Synonym
  • Dextrin, α-cyclo Synonym
  • α-Schardinger dextrin Synonym
  • Cyclomaltohexaose Synonym
  • Cyclomaltohexose Synonym
  • α-Dextrin Synonym
  • α-Cycloamylose Synonym
  • Stereoisomer of 5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol Synonym
  • Cyclohexadextrin Synonym
  • Alfadex Synonym
  • Ringdex A Synonym
  • Celdex A 100 Synonym
  • Dexy Pearl α-100 Synonym
  • NSC 269470 Synonym
  • Cavamax W 6 Synonym
  • Cavamax W 6 Food Synonym
  • Isoeleat K 50 Synonym
  • α-100 Synonym
  • Dexipar α-100 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 972.85 g/mol CAS Common Chemistry
972.8460000000006 g/mol RDKit
972.846 g/mol RDKit
Wikipedia Url https://en.wikipedia.org/wiki/%CE%91-Cyclodextrin CAS Common Chemistry
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)OC1C(O)C2O CAS Common Chemistry
InChI InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,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-/m1/s1 CAS Common Chemistry
InChI Key InChIKey=HFHDHCJBZVLPGP-RWMJIURBSA-N CAS Common Chemistry
Name α-Cyclodextrin CAS Common Chemistry
Heavy Atom Count 66 RDKit
Hydrogen Bond Acceptors 30 RDKit
Hydrogen Bond Donors 18 RDKit
Rotatable Bonds 6 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 474.9000000000002 Ų RDKit
474.9 Ų RDKit
LogP -13.054800000000025 RDKit
-13.0548 RDKit
Molar Refractivity 195.80039999999963 cm³/mol RDKit
Ring Count 22 RDKit
Formal Charge 0 RDKit
Fraction Csp3 1.0 RDKit
Exact Mass 972.3169405200002 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

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 = 972.85 g/mol. Edit any field — others recompute live.

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