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Phenyl Β-D-Glucopyranoside
CAS: 1464-44-4 | C12H16O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1464-44-4
Molecular Formula:
C12H16O6
Molecular Mass:
256.25 g/mol
Names and Synonyms:
Phenyl Β-D-Glucopyranoside
β-D-Glucopyranoside, phenyl
Glucopyranoside, phenyl, β-D-
Phenyl β-D-glucopyranoside
Phenyl β-D-glucoside
Identifiers:
SMILES:
OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1
Key Properties
Melting Point
176-178 °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 | 256.25 g/mol | CAS Common Chemistry |
| 256.254 g/mol | RDKit | |
| 256.094688232 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC=2C=CC=CC2)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NEZJDVYDSZTRFS-RMPHRYRLSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | Phenyl β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.38000000000001 Ų | RDKit |
| LogP | -1.1347000000000005 | RDKit |
| Molar Refractivity | 60.837200000000045 | RDKit |
