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3-(2,5-Dimethoxyphenyl)-2-Propenoic Acid
CAS: 10538-51-9 | C11H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10538-51-9
Molecular Formula:
C11H12O4
Molecular Mass:
208.21 g/mol
Names and Synonyms:
3-(2,5-Dimethoxyphenyl)-2-Propenoic Acid
2-Propenoic acid, 3-(2,5-dimethoxyphenyl)-
Cinnamic acid, 2,5-dimethoxy-
3-(2,5-Dimethoxyphenyl)-2-propenoic acid
2,5-Dimethoxycinnamic acid
3-(2,5-Dimethoxyphenyl)acrylic acid
Identifiers:
SMILES:
COc1ccc(OC)c(C=CC(=O)O)c1
InChI:
InChI=1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)
Key Properties
Melting Point
147 °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 | 208.21 g/mol | CAS Common Chemistry |
| 208.213 g/mol | RDKit | |
| 208.073558864 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC(OC)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JPQWWJZORKTMIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | 3-(2,5-Dimethoxyphenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.8016 | RDKit |
| Molar Refractivity | 56.21580000000002 | RDKit |
