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Molecule
Methyl Β-D-Arabinopyranoside
CAS: 5328-63-2 · C6H12O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5328-63-2
- Molecular Formula
- C6H12O5
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
5328-63-2
SMILES
CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChI Key
ZBDGHWFPLXXWRD-ARQDHWQXSA-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-Arabinopyranoside Synonym
- β-D-Arabinopyranoside, methyl Synonym
- Arabinopyranoside, methyl, β-D- Synonym
- Methyl β-D-arabinopyranoside Synonym
- NSC 1975 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 | |
| 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-ARQDHWQXSA-N | CAS Common Chemistry |
| Melting Point | 84-86 °C | CAS Common Chemistry |
| Name | Methyl β-D-arabinopyranoside | 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
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.
External Resources
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MW = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O5.
