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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
Names and Synonyms:
Methyl Β-D-Xylopyranoside
β-D-Xylopyranoside, methyl
Xylopyranoside, methyl, β-D-
Methyl β-D-xylopyranoside
Methyl β-D-xyloside
NSC 170227
Methyl xyloside
Identifiers:
SMILES:
CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
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
Key Properties
Melting Point
157 °C @ Solvent: Ethanol
CAS Common Chemistry
Density
1.40 g/cm³
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 | 164.16 g/mol | CAS Common Chemistry |
| 164.157 g/mol | RDKit | |
| 164.068473484 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 |
| Molar Refractivity | 34.76939999999999 | RDKit |
