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Α-D-Glucose Monohydrate
CAS: 14431-43-7 | C6H14O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14431-43-7
Molecular Formula:
C6H14O7
Molecular Mass:
198.17 g/mol
Names and Synonyms:
Α-D-Glucose Monohydrate
α-D-Glucopyranose, hydrate (1:1)
α-D-Glucopyranose, monohydrate
α-D-Glucose monohydrate
Identifiers:
SMILES:
O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C6H12O6.H2O/c7-1-2-3(8)4(9)5(10)6(11)12-2;/h2-11H,1H2;1H2/t2-,3-,4+,5-,6+;/m1./s1
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 | 198.17 g/mol | CAS Common Chemistry |
| 198.17100000000002 g/mol | RDKit | |
| 198.07395278799999 g/mol | RDKit | |
| Canonical SMILES | O.OCC1OC(O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O6.H2O/c7-1-2-3(8)4(9)5(10)6(11)12-2;/h2-11H,1H2;1H2/t2-,3-,4+,5-,6+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OSNSWKAZFASRNG-WNFIKIDCSA-N | CAS Common Chemistry |
| Name | α-D-Glucose monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.88000000000002 Ų | RDKit |
| LogP | -4.0461 | RDKit |
| Molar Refractivity | 39.59980000000001 | RDKit |
