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Molecule
Ethyl Ferulate
CAS: 4046-02-0 · C12H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4046-02-0
- Molecular Formula
- C12H14O4
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
4046-02-0
SMILES
CCOC(=O)C=Cc1ccc(O)c(OC)c1
InChI Key
ATJVZXXHKSYELS-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3
Names and Synonyms
- Ethyl Ferulate Common Name
- 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, ethyl ester Synonym
- Cinnamic acid, 4-hydroxy-3-methoxy-, ethyl ester Synonym
- Ferulic acid ethyl ester Synonym
- Ethyl ferulate Synonym
- Ethyl 4-hydroxy-3-methoxycinnamate Synonym
- BBR 3222 Synonym
- NSC 14879 Synonym
- Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=CC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATJVZXXHKSYELS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75.5-76.5 °C | CAS Common Chemistry |
| Name | Ethyl ferulate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.9771 | RDKit |
| 1.79 | chempirical lib | |
| Molar Refractivity | 60.32580000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 222.089208928 g/mol | RDKit |
| Boiling Point | 164-166 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O4.
