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3-(2,4,5-Trimethoxyphenyl)-2-Propenoic Acid
CAS: 24160-53-0 | C12H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24160-53-0
Molecular Formula:
C12H14O5
Molecular Mass:
238.24 g/mol
Names and Synonyms:
3-(2,4,5-Trimethoxyphenyl)-2-Propenoic Acid
2-Propenoic acid, 3-(2,4,5-trimethoxyphenyl)-
Cinnamic acid, 2,4,5-trimethoxy-
3-(2,4,5-Trimethoxyphenyl)-2-propenoic acid
2,4,5-Trimethoxycinnamic acid
NSC 89300
Identifiers:
SMILES:
COc1cc(OC)c(OC)cc1C=CC(=O)O
InChI:
InChI=1S/C12H14O5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)
Key Properties
Melting Point
163-165 °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 | 238.24 g/mol | CAS Common Chemistry |
| 238.239 g/mol | RDKit | |
| 238.084123548 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC(OC)=C(OC)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4-7H,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XCEGAEUDHJEYRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-165 °C | CAS Common Chemistry |
| Name | 3-(2,4,5-Trimethoxyphenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| LogP | 1.8102 | RDKit |
| Molar Refractivity | 62.76780000000002 | RDKit |
