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Sinapinic Acid
CAS: 530-59-6 | C11H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
530-59-6
Molecular Formula:
C11H12O5
Molecular Mass:
224.21 g/mol
Names and Synonyms:
Sinapinic Acid
2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-
Cinnamic acid, 4-hydroxy-3,5-dimethoxy-
3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid
Sinapic acid
4-Hydroxy-3,5-dimethoxycinnamic acid
3,5-Dimethoxy-4-hydroxycinnamic acid
Sinapinic acid
Synapitic acid
NSC 59261
Identifiers:
SMILES:
COc1cc(C=CC(=O)O)cc(OC)c1O
InChI:
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)
Key Properties
Melting Point
193.6-195.6 °C (decomp)
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 | 224.21 g/mol | CAS Common Chemistry |
| 224.212 g/mol | RDKit | |
| 224.068473484 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sinapinic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PCMORTLOPMLEFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193.6-195.6 °C (decomp) | CAS Common Chemistry |
| Name | Sinapic acid | CAS Common Chemistry |
| Sinapinic acid | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| LogP | 1.5071999999999999 | RDKit |
| Molar Refractivity | 57.88060000000002 | RDKit |
