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Molecule
Ethyl 3-Phenylpropanoate
CAS: 2021-28-5 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2021-28-5
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
2021-28-5
SMILES
CCOC(=O)CCc1ccccc1
InChI Key
JAGZUIGGHGTFHO-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
Names and Synonyms
- Ethyl 3-Phenylpropanoate Synonym
- Benzenepropanoic acid, ethyl ester Synonym
- Hydrocinnamic acid, ethyl ester Synonym
- Ethyl hydrocinnamate Synonym
- Ethyl 3-phenylpropionate Synonym
- Ethyl dihydrocinnamate Synonym
- Ethyl 3-phenylpropanoate Synonym
- 3-Phenylpropanoic acid ethyl ester Synonym
- Ethyl benzenepropanoate Synonym
- 3-Phenylpropionic acid ethyl ester Synonym
- NSC 126040 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.23100000000002 g/mol | RDKit | |
| 178.231 g/mol | RDKit | |
| Boiling Point | 247.2 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JAGZUIGGHGTFHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | Ethyl 3-phenylpropanoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1822999999999997 | RDKit |
| 2.1823 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 51.396000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
