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Molecule
1,5-Anhydroglucitol
CAS: 154-58-5 · C6H12O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 154-58-5
- Molecular Formula
- C6H12O5
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
154-58-5
SMILES
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
MPCAJMNYNOGXPB-SLPGGIOYSA-N
InChI
InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1
Names and Synonyms
- 1,5-Anhydroglucitol Systematic Name
- D-Glucitol, 1,5-anhydro- Synonym
- Glucitol, 1,5-anhydro-, D- Synonym
- Polygalitol Synonym
- D-Glucose, 1-deoxy- Synonym
- 1,5-Anhydro-D-glucitol Synonym
- Aceritol Synonym
- 1,5-Anhydroglucitol Synonym
- 1-Deoxy-D-glucopyranose Synonym
- 1,5-Anhydrosorbitol Synonym
- 1-Deoxy-D-glucose Synonym
- 1,5-Sorbitan Synonym
- 1,5-Anhydro-D-sorbitol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.157 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,5-Anhydroglucitol | CAS Common Chemistry |
| Canonical SMILES | OCC1OCC(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MPCAJMNYNOGXPB-SLPGGIOYSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C | CAS Common Chemistry |
| Name | 1,5-Anhydroglucitol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | -2.539799999999999 | RDKit |
| -2.5398 | RDKit | |
| Molar Refractivity | 34.846199999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 164.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O5.
