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Ethyl 3-Phenylpropanoate
CAS: 2021-28-5 | C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2021-28-5
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
Ethyl 3-Phenylpropanoate
Benzenepropanoic acid, ethyl ester
Hydrocinnamic acid, ethyl ester
Ethyl hydrocinnamate
Ethyl 3-phenylpropionate
Ethyl dihydrocinnamate
Ethyl 3-phenylpropanoate
3-Phenylpropanoic acid ethyl ester
Ethyl benzenepropanoate
3-Phenylpropionic acid ethyl ester
NSC 126040
Identifiers:
SMILES:
CCOC(=O)CCc1ccccc1
InChI:
InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
Key Properties
Boiling Point
247.2 °C
CAS Common Chemistry
Melting Point
122-124 °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 | 178.23 g/mol | CAS Common Chemistry |
| 178.23100000000002 g/mol | RDKit | |
| 178.099379688 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 |
| Molar Refractivity | 51.396000000000036 | RDKit |
