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Molecule
Ethyl Caffeate
CAS: 102-37-4 · C11H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-37-4
- Molecular Formula
- C11H12O4
- Molecular Mass
- 208.21 g/mol
Identifiers
CAS Registry Number
102-37-4
SMILES
CCOC(=O)C=Cc1ccc(O)c(O)c1
InChI Key
WDKYDMULARNCIS-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl Caffeate Synonym
- 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester Synonym
- Cinnamic acid, 3,4-dihydroxy-, ethyl ester Synonym
- Ethyl caffeate Synonym
- Ethyl 3,4-dihydroxycinnamate Synonym
- Caffeic acid ethyl ester Synonym
- Ethyl caffeoate Synonym
- NSC 619661 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.21 g/mol | CAS Common Chemistry |
| 208.213 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 208.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 208.21 g/mol. Edit any field — others recompute live.
Related
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