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Ethyl Cinnamate
CAS: 103-36-6 | C11H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-36-6
Molecular Formula:
C11H12O2
Molecular Mass:
176.21 g/mol
Names and Synonyms:
Ethyl Cinnamate
2-Propenoic acid, 3-phenyl-, ethyl ester
Cinnamic acid, ethyl ester
Ethyl cinnamate
Ethyl 3-phenylacrylate
Ethyl 3-phenyl-2-propenoate
Ethyl benzylideneacetate
3-Phenyl-2-propenoic acid ethyl ester
NSC 6773
SemaSORB 9827
Identifiers:
SMILES:
CCOC(=O)C=Cc1ccccc1
InChI:
InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
Key Properties
Boiling Point
271 °C
CAS Common Chemistry
Melting Point
7 °C
CAS Common Chemistry
Density
1.05 g/cm³
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 | 176.21 g/mol | CAS Common Chemistry |
| 176.215 g/mol | RDKit | |
| 176.083729624 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0490 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_cinnamate | CAS Common Chemistry |
| Boiling Point | 271 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBEBGUQPQBELIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7 °C | CAS Common Chemistry |
| Name | Ethyl cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2629 | RDKit |
| Molar Refractivity | 52.10900000000003 | RDKit |
