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Cellobiose
CAS: 528-50-7 | C12H22O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
528-50-7
Molecular Formula:
C12H22O11
Molecular Mass:
342.30 g/mol
Names and Synonyms:
Cellobiose
D-Glucose, 4-O-β-D-glucopyranosyl-
Cellobiose
4-O-β-D-Glucopyranosyl-D-glucose
4-β-D-Glucopyranosyl-D-glucopyranose
Cellose
D-Cellobiose
D-(+)-Cellobiose
Cellobiose 90
Sun Cellobio K
Identifiers:
SMILES:
O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChI:
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
Key Properties
Melting Point
240 °C
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 | 342.30 g/mol | CAS Common Chemistry |
| 342.2970000000001 g/mol | RDKit | |
| 342.11621152399994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cellobiose | CAS Common Chemistry |
| Canonical SMILES | O=CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DKXNBNKWCZZMJT-WELRSGGNSA-N | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | Cellobiose | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 197.36999999999998 Ų | RDKit |
| LogP | -5.554599999999993 | RDKit |
| Molar Refractivity | 69.81040000000004 | RDKit |
