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Molecule
Methylarbutin
CAS: 6032-32-2 · C13H18O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6032-32-2
- Molecular Formula
- C13H18O7
- Molecular Mass
- 286.28 g/mol
Identifiers
CAS Registry Number
6032-32-2
SMILES
COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI Key
SIXFVXJMCGPTRB-UJPOAAIJSA-N
InChI
InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
Names and Synonyms
- Methylarbutin Synonym
- β-D-Glucopyranoside, 4-methoxyphenyl Synonym
- Glucopyranoside, p-methoxyphenyl, β-D- Synonym
- 4-Methoxyphenyl β-D-glucopyranoside Synonym
- Methylarbutin Synonym
- p-Methoxyphenyl β-D-glucoside Synonym
- p-Methoxyphenyl β-D-glucopyranoside Synonym
- Methylhydroquinone glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.28000000000003 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2=CC=C(OC)C=C2)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SIXFVXJMCGPTRB-UJPOAAIJSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C | CAS Common Chemistry |
| Name | Methylarbutin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 108.61000000000001 Ų | RDKit |
| 108.61 Ų | RDKit | |
| LogP | -1.126100000000001 | RDKit |
| -1.1261 | RDKit | |
| Molar Refractivity | 67.38920000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 286.105252916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 286.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O7.
