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Molecule
Β-D-Glucose
CAS: 492-61-5 · C6H12O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 492-61-5
- Molecular Formula
- C6H12O6
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
492-61-5
SMILES
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
WQZGKKKJIJFFOK-VFUOTHLCSA-N
InChI
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
Names and Synonyms
- Β-D-Glucose Common Name
- β-D-Glucopyranose Synonym
- Glucopyranose, β-D- Synonym
- β-D-Glucose Synonym
- β-Dextrose Synonym
- β-Glucose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.156 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WQZGKKKJIJFFOK-VFUOTHLCSA-N | CAS Common Chemistry |
| Melting Point | 148-150 °C | CAS Common Chemistry |
| Name | β-D-Glucose | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 110.38000000000001 Ų | RDKit |
| 110.38 Ų | RDKit | |
| LogP | -3.2214000000000005 | RDKit |
| -3.2214 | RDKit | |
| Molar Refractivity | 35.986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 180.063388104 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 |
|---|
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
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MW = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O6.
