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3,4-Dimethoxycinnamic Acid
CAS: 14737-89-4 | C11H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14737-89-4
Molecular Formula:
C11H12O4
Molecular Mass:
208.21 g/mol
Names and Synonyms:
3,4-Dimethoxycinnamic Acid
2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (2E)-
Cinnamic acid, 3,4-dimethoxy-, (E)-
2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (E)-
(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid
3,4-Dimethoxy-trans-cinnamic acid
(E)-3,4-Dimethoxycinnamic acid
trans-3,4-Dimethoxycinnamic acid
(2E)-(3,4-Dimethoxyphenyl)-2-propenoic acid
trans-3-(3,4-Dimethoxyphenyl)-2-propenoic acid
trans-3,4-Di-O-methylcaffeic acid
(E)-3-(3,4-Dimethoxyphenyl)acrylic acid
(E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid
Identifiers:
SMILES:
COc1ccc(/C=C/C(=O)O)cc1OC
InChI:
InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
Key Properties
Melting Point
179.4-181.1 °C @ Solvent: Ethanol, Water
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 |
| 208.21299999999997 g/mol | RDKit | |
| 208.073558864 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,4-Dimethoxycinnamic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=HJBWJAPEBGSQPR-GQCTYLIASA-N | CAS Common Chemistry |
| Melting Point | 179.4-181.1 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | trans-3,4-Dimethoxycinnamic acid | CAS Common Chemistry |
| 3,4-Dimethoxycinnamic 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 |
