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Molecule
4-Ethoxybenzenepropanoic Acid
CAS: 4919-34-0 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4919-34-0
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
4919-34-0
SMILES
CCOc1ccc(CCC(=O)O)cc1
InChI Key
ZDSHOEQSCJOGCK-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-4,6-7H,2,5,8H2,1H3,(H,12,13)
Names and Synonyms
- 4-Ethoxybenzenepropanoic Acid Systematic Name
- Benzenepropanoic acid, 4-ethoxy- Synonym
- Hydrocinnamic acid, p-ethoxy- Synonym
- 4-Ethoxybenzenepropanoic acid Synonym
- p-Ethoxyhydrocinnamic acid Synonym
- 3-(4-Ethoxyphenyl)propionic acid Synonym
- NSC 157580 Synonym
- 3-(4-Ethoxyphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-4,6-7H,2,5,8H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDSHOEQSCJOGCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | 4-Ethoxybenzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.1025 | RDKit |
| 2.05 | chempirical lib | |
| Molar Refractivity | 53.56780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
