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Α-Arbutin
CAS: 84380-01-8 | C12H16O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84380-01-8
Molecular Formula:
C12H16O7
Molecular Mass:
272.25 g/mol
Names and Synonyms:
Α-Arbutin
α-D-Glucopyranoside, 4-hydroxyphenyl
4-Hydroxyphenyl α-D-glucopyranoside
Hydroquinone O-α-D-glucopyranoside
α-Arbutin
Identifiers:
SMILES:
OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
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
Key Properties
Melting Point
205-208 °C
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 | 272.25 g/mol | CAS Common Chemistry |
| 272.253 g/mol | RDKit | |
| 272.08960285200004 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 |
| LogP | -1.4291000000000003 | RDKit |
| Molar Refractivity | 62.502000000000045 | RDKit |
