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Molecule
Levoglucosan
CAS: 498-07-7 · C6H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 498-07-7
- Molecular Formula
- C6H10O5
- Molecular Mass
- 162.14 g/mol
Identifiers
CAS Registry Number
498-07-7
SMILES
O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O
InChI Key
TWNIBLMWSKIRAT-VFUOTHLCSA-N
InChI
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
Names and Synonyms
- Levoglucosan Common Name
- β-D-Glucopyranose, 1,6-anhydro- Synonym
- Levoglucosan Synonym
- D-Glucose, 1,6-anhydro- Synonym
- 1,6-Anhydro-β-D-glucopyranose Synonym
- 6,8-Dioxabicyclo[3.2.1]octane, β-D-glucopyranose deriv. Synonym
- Leucoglucosan Synonym
- 1,6-Anhydro-β-D-glucose Synonym
- 1,6-Anhydroglucose Synonym
- 1,6-Anhydro-D-glucose Synonym
- NSC 46243 Synonym
- 1,6-Anhydro-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.141 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Levoglucosan | CAS Common Chemistry |
| Canonical SMILES | OC1C(O)C2OCC(O2)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TWNIBLMWSKIRAT-VFUOTHLCSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | Levoglucosan | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.15 Ų | RDKit |
| LogP | -2.1757999999999993 | RDKit |
| -2.1758 | RDKit | |
| Molar Refractivity | 32.63339999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 162.05282342 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 = 162.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O5.
