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3-O-Methyl-Α-D-Glucopyranose
CAS: 13224-94-7 | C7H14O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13224-94-7
Molecular Formula:
C7H14O6
Molecular Mass:
194.18 g/mol
Names and Synonyms:
3-O-Methyl-Α-D-Glucopyranose
α-D-Glucopyranose, 3-O-methyl-
Glucopyranose, 3-O-methyl-, α-D-
3-O-Methyl-α-D-glucopyranose
3-O-Methyl-α-D-glucose
Identifiers:
SMILES:
CO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
InChI:
InChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1
Key Properties
Melting Point
163-167 °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 | 194.18 g/mol | CAS Common Chemistry |
| 194.183 g/mol | RDKit | |
| 194.079038168 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(O)C(O)C(OC)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SCBBSJMAPKXHAH-OVHBTUCOSA-N | CAS Common Chemistry |
| Melting Point | 163-167 °C | CAS Common Chemistry |
| Name | 3-O-Methyl-α-D-glucopyranose | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.38000000000001 Ų | RDKit |
| LogP | -2.567299999999999 | RDKit |
| Molar Refractivity | 40.77620000000001 | RDKit |
