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Molecule
Glucovanillin
CAS: 494-08-6 · C14H18O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 494-08-6
- Molecular Formula
- C14H18O8
- Molecular Mass
- 314.29 g/mol
Identifiers
CAS Registry Number
494-08-6
SMILES
COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
LPRNQMUKVDHCFX-RKQHYHRCSA-N
InChI
InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
Names and Synonyms
- Glucovanillin Common Name
- Benzaldehyde, 4-(β-D-glucopyranosyloxy)-3-methoxy- Synonym
- Avenein Synonym
- 4-(β-D-Glucopyranosyloxy)-3-methoxybenzaldehyde Synonym
- Glucovanillin Synonym
- Vanillin β-D-glucopyranoside Synonym
- Vanilloside Synonym
- Vanillin glucoside Synonym
- Vanillin-4-O-β-D-glucopyranoside Synonym
- Vanillin-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.29 g/mol | CAS Common Chemistry |
| 314.28999999999996 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LPRNQMUKVDHCFX-RKQHYHRCSA-N | CAS Common Chemistry |
| Melting Point | 189 °C | CAS Common Chemistry |
| Name | Glucovanillin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.68000000000002 Ų | RDKit |
| 125.68 Ų | RDKit | |
| LogP | -1.3136000000000005 | RDKit |
| -1.3136 | RDKit | |
| Molar Refractivity | 72.77670000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 314.10016753599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 314.29 g/mol. Edit any field — others recompute live.
