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Molecule
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
Identifiers
CAS Registry Number
530-56-3
SMILES
COc1cc(CO)cc(OC)c1O
InChI Key
LUOAEJWSKPQLJD-UHFFFAOYSA-N
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
Names and Synonyms
- Syringyl Alcohol Synonym
- Benzenemethanol, 4-hydroxy-3,5-dimethoxy- Synonym
- Benzyl alcohol, 4-hydroxy-3,5-dimethoxy- Synonym
- 4-Hydroxy-3,5-dimethoxybenzenemethanol Synonym
- Syringyl alcohol Synonym
- 4-Hydroxy-3,5-dimethoxybenzyl alcohol Synonym
- 3,5-Dimethoxy-4-hydroxybenzyl alcohol Synonym
- 2,6-Dimethoxy-4-(hydroxymethyl)phenol Synonym
- Syringic alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.19 g/mol | CAS Common Chemistry |
| 184.19099999999997 g/mol | RDKit | |
| 184.191 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 |
| 0.9017 | RDKit | |
| Molar Refractivity | 47.13360000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 184.073558864 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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200 ppm
180
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| 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 = 184.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O4.
