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Ethyl Ferulate
CAS: 4046-02-0 | C12H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4046-02-0
Molecular Formula:
C12H14O4
Molecular Mass:
222.24 g/mol
Names and Synonyms:
Ethyl Ferulate
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, ethyl ester
Cinnamic acid, 4-hydroxy-3-methoxy-, ethyl ester
Ferulic acid ethyl ester
Ethyl ferulate
Ethyl 4-hydroxy-3-methoxycinnamate
BBR 3222
NSC 14879
Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
Identifiers:
SMILES:
CCOC(=O)C=Cc1ccc(O)c(OC)c1
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
Key Properties
Boiling Point
164-166 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
75.5-76.5 °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 | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999998 g/mol | RDKit | |
| 222.089208928 g/mol | RDKit | |
| Boiling Point | 164-166 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.9771 | RDKit |
| Molar Refractivity | 60.32580000000004 | RDKit |
