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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
Names and Synonyms:
Glucovanillin
Benzaldehyde, 4-(β-D-glucopyranosyloxy)-3-methoxy-
Avenein
4-(β-D-Glucopyranosyloxy)-3-methoxybenzaldehyde
Glucovanillin
Vanillin β-D-glucopyranoside
Vanilloside
Vanillin glucoside
Vanillin-4-O-β-D-glucopyranoside
Vanillin-O-β-D-glucopyranoside
Identifiers:
SMILES:
COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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
Key Properties
Melting Point
189 °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 | 314.29 g/mol | CAS Common Chemistry |
| 314.28999999999996 g/mol | RDKit | |
| 314.10016753599996 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 |
| LogP | -1.3136000000000005 | RDKit |
| Molar Refractivity | 72.77670000000002 | RDKit |
