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Ethyl Caffeate
CAS: 102-37-4 | C11H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-37-4
Molecular Formula:
C11H12O4
Molecular Mass:
208.21 g/mol
Names and Synonyms:
Ethyl Caffeate
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester
Cinnamic acid, 3,4-dihydroxy-, ethyl ester
Ethyl caffeate
Ethyl 3,4-dihydroxycinnamate
Caffeic acid ethyl ester
Ethyl caffeoate
NSC 619661
Identifiers:
SMILES:
CCOC(=O)C=Cc1ccc(O)c(O)c1
InChI:
InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3
Key Properties
Melting Point
149.5 °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 | 208.21 g/mol | CAS Common Chemistry |
| 208.213 g/mol | RDKit | |
| 208.073558864 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_caffeate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WDKYDMULARNCIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149.5 °C | CAS Common Chemistry |
| Name | Ethyl caffeate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.6741 | RDKit |
| Molar Refractivity | 55.43860000000003 | RDKit |
