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1,5-Anhydroglucitol
CAS: 154-58-5 | C6H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154-58-5
Molecular Formula:
C6H12O5
Molecular Mass:
164.16 g/mol
Names and Synonyms:
1,5-Anhydroglucitol
D-Glucitol, 1,5-anhydro-
Glucitol, 1,5-anhydro-, D-
Polygalitol
D-Glucose, 1-deoxy-
1,5-Anhydro-D-glucitol
Aceritol
1,5-Anhydroglucitol
1-Deoxy-D-glucopyranose
1,5-Anhydrosorbitol
1-Deoxy-D-glucose
1,5-Sorbitan
1,5-Anhydro-D-sorbitol
Identifiers:
SMILES:
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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
Key Properties
Melting Point
142-143 °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 | 164.16 g/mol | CAS Common Chemistry |
| 164.157 g/mol | RDKit | |
| 164.068473484 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 |
| Molar Refractivity | 34.846199999999996 | RDKit |
