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Molecule
3-(2,3-Dimethoxyphenyl)-2-Propenoic Acid
CAS: 7461-60-1 · C11H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7461-60-1
- Molecular Formula
- C11H12O4
- Molecular Mass
- 208.21 g/mol
Identifiers
CAS Registry Number
7461-60-1
SMILES
COc1cccc(C=CC(=O)O)c1OC
InChI Key
QAXPUWGAGVERSJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)
Names and Synonyms
- 3-(2,3-Dimethoxyphenyl)-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 3-(2,3-dimethoxyphenyl)- Synonym
- Cinnamic acid, 2,3-dimethoxy- Synonym
- 3-(2,3-Dimethoxyphenyl)-2-propenoic acid Synonym
- 2,3-Dimethoxycinnamic acid Synonym
- NSC 235795 Synonym
- NSC 403612 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 | |
| Canonical SMILES | O=C(O)C=CC=1C=CC=C(OC)C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QAXPUWGAGVERSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | 3-(2,3-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 |
| 55.76 Ų | RDKit | |
| LogP | 1.8015999999999999 | RDKit |
| 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
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 |
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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.
Related
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CAS 16909-11-8
