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Methyl Ferulate
CAS: 2309-07-1 | C11H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2309-07-1
Molecular Formula:
C11H12O4
Molecular Mass:
208.21 g/mol
Names and Synonyms:
Methyl Ferulate
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester
Cinnamic acid, 4-hydroxy-3-methoxy-, methyl ester
Methyl ferulate
Ferulic acid methyl ester
NSC 74548
Methyl 4′-hydroxy-3′-methoxycinnamate
3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid methyl ester
Identifiers:
SMILES:
COC(=O)C=Cc1ccc(O)c(OC)c1
InChI:
InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3
Key Properties
Boiling Point
163 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
65 °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 |
| 208.21299999999997 g/mol | RDKit | |
| 208.073558864 g/mol | RDKit | |
| Boiling Point | 163 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=CC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AUJXJFHANFIVKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | Methyl ferulate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.5869999999999997 | RDKit |
| Molar Refractivity | 55.70880000000003 | RDKit |
