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Β-D-Allopyranose
CAS: 7283-09-2 | C6H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7283-09-2
Molecular Formula:
C6H12O6
Molecular Mass:
180.16 g/mol
Names and Synonyms:
Β-D-Allopyranose
β-D-Allopyranose
Allopyranose, β-D-
β-D-Allose
6-Deoxy-6-fluoro-D-β-allopyranose
Identifiers:
SMILES:
OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
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
Key Properties
Melting Point
128-128.5 °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 | 180.16 g/mol | CAS Common Chemistry |
| 180.156 g/mol | RDKit | |
| 180.063388104 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-QZABAPFNSA-N | CAS Common Chemistry |
| Melting Point | 128-128.5 °C | CAS Common Chemistry |
| Name | β-D-Allopyranose | 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 |
| LogP | -3.2214000000000005 | RDKit |
| Molar Refractivity | 35.986 | RDKit |
