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Molecule
Methyl Ferulate
CAS: 2309-07-1 · C11H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2309-07-1
- Molecular Formula
- C11H12O4
- Molecular Mass
- 208.21 g/mol
Identifiers
CAS Registry Number
2309-07-1
SMILES
COC(=O)C=Cc1ccc(O)c(OC)c1
InChI Key
AUJXJFHANFIVKH-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl Ferulate Common Name
- Methyl ferulate Synonym
- Ferulic acid methyl ester Synonym
- 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester Synonym
- Cinnamic acid, 4-hydroxy-3-methoxy-, methyl ester Synonym
- NSC 74548 Synonym
- Methyl 4′-hydroxy-3′-methoxycinnamate Synonym
- 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.21 g/mol | CAS Common Chemistry |
| 208.21299999999997 g/mol | RDKit | |
| 208.213 g/mol | RDKit | |
| 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 |
| 55.76 Ų | RDKit | |
| LogP | 1.5869999999999997 | RDKit |
| 1.587 | RDKit | |
| Molar Refractivity | 55.70880000000003 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 |
| Boiling Point | 163 °C @ 1 Torr | CAS Common Chemistry |
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
Related molecules
Other compounds with formula C11H12O4.
3-(2,5-Dimethoxyphenyl)-2-Propenoic Acid
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2-Oxiranecarboxylic acid, 3-(4-methoxyphenyl)-, methyl ester, (2R,3S)-
CAS 105560-93-8
Benzylsuccinic Acid
CAS 884-33-3
2-Propenoic acid, 3-(2,4-dimethoxyphenyl)-, (2E)-
CAS 16909-09-4
2-Propenoic acid, 3-(3,5-dimethoxyphenyl)-
CAS 16909-11-8
