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Molecule
3-O-Methyl-Α-D-Glucopyranose
CAS: 13224-94-7 · C7H14O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13224-94-7
- Molecular Formula
- C7H14O6
- Molecular Mass
- 194.18 g/mol
Identifiers
CAS Registry Number
13224-94-7
SMILES
CO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
InChI Key
SCBBSJMAPKXHAH-OVHBTUCOSA-N
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
Names and Synonyms
- 3-O-Methyl-Α-D-Glucopyranose Systematic Name
- α-D-Glucopyranose, 3-O-methyl- Synonym
- Glucopyranose, 3-O-methyl-, α-D- Synonym
- 3-O-Methyl-α-D-glucopyranose Synonym
- 3-O-Methyl-α-D-glucose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.18 g/mol | CAS Common Chemistry |
| 194.183 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 |
| 99.38 Ų | RDKit | |
| LogP | -2.567299999999999 | RDKit |
| -2.5673 | RDKit | |
| Molar Refractivity | 40.77620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 194.079038168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 194.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O6.
