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Molecule
Allyl Α-D-Glucopyranoside
CAS: 7464-56-4 · C9H16O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7464-56-4
- Molecular Formula
- C9H16O6
- Molecular Mass
- 220.22 g/mol
Identifiers
CAS Registry Number
7464-56-4
SMILES
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
XJNKZTHFPGIJNS-ZEBDFXRSSA-N
InChI
InChI=1S/C9H16O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h2,5-13H,1,3-4H2/t5-,6-,7+,8-,9+/m1/s1
Names and Synonyms
- Allyl Α-D-Glucopyranoside Common Name
- α-D-Glucopyranoside, 2-propen-1-yl Synonym
- Glucopyranoside, allyl, α-D- Synonym
- α-D-Glucopyranoside, 2-propenyl Synonym
- 2-Propen-1-yl α-D-glucopyranoside Synonym
- Allyl α-D-glucopyranoside Synonym
- NSC 404076 Synonym
- α-D-Glucose monoallyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.22 g/mol | CAS Common Chemistry |
| 220.22100000000003 g/mol | RDKit | |
| 220.221 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OCC=C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h2,5-13H,1,3-4H2/t5-,6-,7+,8-,9+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XJNKZTHFPGIJNS-ZEBDFXRSSA-N | CAS Common Chemistry |
| Melting Point | 100.5-101.5 °C | CAS Common Chemistry |
| Name | Allyl α-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.38000000000001 Ų | RDKit |
| 99.38 Ų | RDKit | |
| LogP | -2.0111 | RDKit |
| Molar Refractivity | 49.91620000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 220.094688232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 220.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O6.
