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Molecule
3,4-Dimethoxycinnamic Acid
CAS: 14737-89-4 · C11H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14737-89-4
- Molecular Formula
- C11H12O4
- Molecular Mass
- 208.21 g/mol
Identifiers
CAS Registry Number
14737-89-4
SMILES
COc1ccc(/C=C/C(=O)O)cc1OC
InChI Key
HJBWJAPEBGSQPR-GQCTYLIASA-N
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+
Names and Synonyms
- 3,4-Dimethoxycinnamic Acid Systematic Name
- 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (2E)- Synonym
- Cinnamic acid, 3,4-dimethoxy-, (E)- Synonym
- 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (E)- Synonym
- (2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid Synonym
- 3,4-Dimethoxy-trans-cinnamic acid Synonym
- (E)-3,4-Dimethoxycinnamic acid Synonym
- trans-3,4-Dimethoxycinnamic acid Synonym
- (2E)-(3,4-Dimethoxyphenyl)-2-propenoic acid Synonym
- trans-3-(3,4-Dimethoxyphenyl)-2-propenoic acid Synonym
- trans-3,4-Di-O-methylcaffeic acid Synonym
- (E)-3-(3,4-Dimethoxyphenyl)acrylic acid Synonym
- (E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.21 g/mol | CAS Common Chemistry |
| 208.21299999999997 g/mol | RDKit | |
| 208.213 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 |
| 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 |
| 55.76 Ų | RDKit | |
| LogP | 1.8016 | RDKit |
| Molar Refractivity | 56.21580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 208.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 208.21 g/mol. Edit any field — others recompute live.
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