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Molecule
Α-Arbutin
CAS: 84380-01-8 · C12H16O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84380-01-8
- Molecular Formula
- C12H16O7
- Molecular Mass
- 272.25 g/mol
Identifiers
CAS Registry Number
84380-01-8
SMILES
OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
BJRNKVDFDLYUGJ-ZIQFBCGOSA-N
InChI
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
Names and Synonyms
- Α-Arbutin Common Name
- α-D-Glucopyranoside, 4-hydroxyphenyl Synonym
- 4-Hydroxyphenyl α-D-glucopyranoside Synonym
- Hydroquinone O-α-D-glucopyranoside Synonym
- α-Arbutin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.25 g/mol | CAS Common Chemistry |
| 272.253 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BJRNKVDFDLYUGJ-ZIQFBCGOSA-N | CAS Common Chemistry |
| Melting Point | 205-208 °C | CAS Common Chemistry |
| Name | α-Arbutin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 119.61000000000001 Ų | RDKit |
| 119.61 Ų | RDKit | |
| LogP | -1.4291000000000003 | RDKit |
| -1.4291 | RDKit | |
| Molar Refractivity | 62.502000000000045 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 272.08960285200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 272.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O7.
