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Syringic Acid
CAS: 530-57-4 | C9H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
530-57-4
Molecular Formula:
C9H10O5
Molecular Mass:
198.17 g/mol
Names and Synonyms:
Syringic Acid
Benzoic acid, 4-hydroxy-3,5-dimethoxy-
Syringic acid
4-Hydroxy-3,5-dimethoxybenzoic acid
3,5-Dimethoxy-4-hydroxybenzoic acid
Cedar acid
2,6-Dimethoxy-4-carboxyphenol
Gallic acid 3,5-dimethyl ether
NSC 2129
Identifiers:
SMILES:
COc1cc(C(=O)O)cc(OC)c1O
InChI:
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
Key Properties
Melting Point
206-209 °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 | 198.17 g/mol | CAS Common Chemistry |
| 198.17399999999998 g/mol | RDKit | |
| 198.05282342 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Syringic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(OC)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JMSVCTWVEWCHDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-209 °C | CAS Common Chemistry |
| Name | Syringic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| LogP | 1.1076 | RDKit |
| Molar Refractivity | 48.17010000000002 | RDKit |
