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Molecule
3-(2-Ethoxyphenyl)-2-Propenoic Acid
CAS: 69038-81-9 · C11H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69038-81-9
- Molecular Formula
- C11H12O3
- Molecular Mass
- 192.21 g/mol
Identifiers
CAS Registry Number
69038-81-9
SMILES
CCOc1ccccc1C=CC(=O)O
InChI Key
UXTDCJJEJZCEBF-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c1-2-14-10-6-4-3-5-9(10)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)
Names and Synonyms
- 3-(2-Ethoxyphenyl)-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 3-(2-ethoxyphenyl)- Synonym
- Cinnamic acid, o-ethoxy- Synonym
- 3-(2-Ethoxyphenyl)-2-propenoic acid Synonym
- 2-Ethoxycinnamic acid Synonym
- NSC 98551 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.21399999999997 g/mol | RDKit | |
| 192.214 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C=CC=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-2-14-10-6-4-3-5-9(10)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=UXTDCJJEJZCEBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-134 °C | CAS Common Chemistry |
| Name | 3-(2-Ethoxyphenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.1830999999999996 | RDKit |
| 2.1831 | RDKit | |
| Molar Refractivity | 54.28080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 192.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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 = 192.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
