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Molecule
Phenyl Α-D-Glucopyranoside
CAS: 4630-62-0 · C12H16O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4630-62-0
- Molecular Formula
- C12H16O6
- Molecular Mass
- 256.25 g/mol
Identifiers
CAS Registry Number
4630-62-0
SMILES
OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
NEZJDVYDSZTRFS-ZIQFBCGOSA-N
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
Names and Synonyms
- Phenyl Α-D-Glucopyranoside Common Name
- α-D-Glucopyranoside, phenyl Synonym
- Glucopyranoside, phenyl, α-D- Synonym
- Phenyl α-D-glucopyranoside Synonym
- Phenyl α-D-glucoside Synonym
- NSC 226967 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.25 g/mol | CAS Common Chemistry |
| 256.254 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-ZIQFBCGOSA-N | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Name | Phenyl α-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 |
| 99.38 Ų | RDKit | |
| LogP | -1.1347000000000005 | RDKit |
| -1.1347 | RDKit | |
| Molar Refractivity | 60.837200000000045 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 256.094688232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 256.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O6.
