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Molecule
Methyl Β-D-Xylopyranoside
CAS: 612-05-5 · C6H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 612-05-5
- Molecular Formula
- C6H12O5
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
612-05-5
SMILES
CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChI Key
ZBDGHWFPLXXWRD-JGWLITMVSA-N
InChI
InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1
Names and Synonyms
- Methyl Β-D-Xylopyranoside Common Name
- β-D-Xylopyranoside, methyl Synonym
- Xylopyranoside, methyl, β-D- Synonym
- Methyl β-D-xylopyranoside Synonym
- Methyl β-D-xyloside Synonym
- NSC 170227 Synonym
- Methyl xyloside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.157 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.40 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | OC1COC(OC)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBDGHWFPLXXWRD-JGWLITMVSA-N | CAS Common Chemistry |
| Melting Point | 157 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Methyl β-D-xylopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.15 Ų | RDKit |
| LogP | -1.9282000000000008 | RDKit |
| -1.9282 | RDKit | |
| Molar Refractivity | 34.76939999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 164.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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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Quick conversion
MW = 164.16 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O5.
