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Molecule
Methyl Β-D-Glucopyranoside
CAS: 709-50-2 · C7H14O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 709-50-2
- Molecular Formula
- C7H14O6
- Molecular Mass
- 194.18 g/mol
Identifiers
CAS Registry Number
709-50-2
SMILES
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
HOVAGTYPODGVJG-XUUWZHRGSA-N
InChI
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
Names and Synonyms
- Methyl Β-D-Glucopyranoside Common Name
- β-D-Glucopyranoside, methyl Synonym
- Glucopyranoside, methyl, β-D- Synonym
- Methyl β-D-glucopyranoside Synonym
- Methyl β-D-glucoside Synonym
- NSC 403457 Synonym
- 1-O-Methyl-β-D-glucopyranoside Synonym
- β-Methyl glucoside Synonym
- Methylglucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.18 g/mol | CAS Common Chemistry |
| 194.18300000000002 g/mol | RDKit | |
| 194.183 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.030670 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCC1OC(OC)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HOVAGTYPODGVJG-XUUWZHRGSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C | CAS Common Chemistry |
| Name | Methyl β-D-glucopyranoside | 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 | -2.5673 | 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
9
8
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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.
External Resources
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MW = 194.18 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O6.
