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Syringyl Alcohol
CAS: 530-56-3 | C9H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
530-56-3
Molecular Formula:
C9H12O4
Molecular Mass:
184.19 g/mol
Names and Synonyms:
Syringyl Alcohol
Benzenemethanol, 4-hydroxy-3,5-dimethoxy-
Benzyl alcohol, 4-hydroxy-3,5-dimethoxy-
4-Hydroxy-3,5-dimethoxybenzenemethanol
Syringyl alcohol
4-Hydroxy-3,5-dimethoxybenzyl alcohol
3,5-Dimethoxy-4-hydroxybenzyl alcohol
2,6-Dimethoxy-4-(hydroxymethyl)phenol
Syringic alcohol
Identifiers:
SMILES:
COc1cc(CO)cc(OC)c1O
InChI:
InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3
Key Properties
Melting Point
136 °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 | 184.19 g/mol | CAS Common Chemistry |
| 184.19099999999997 g/mol | RDKit | |
| 184.073558864 g/mol | RDKit | |
| Canonical SMILES | OC1=C(OC)C=C(C=C1OC)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LUOAEJWSKPQLJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | Syringyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 0.9016999999999997 | RDKit |
| Molar Refractivity | 47.13360000000003 | RDKit |
