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Ferulic Acid
CAS: 1135-24-6 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1135-24-6
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
Ferulic Acid
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-
Cinnamic acid, 4-hydroxy-3-methoxy-
3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid
Ferulic acid
4-Hydroxy-3-methoxycinnamic acid
3-Methoxy-4-hydroxycinnamic acid
3-(4-Hydroxy-3-methoxyphenyl)acrylic acid
Coniferic acid
Ferulaic acid
4′-Hydroxy-3′-methoxycinnamic acid
NSC 2821
NSC 51986
NSC 674320
Identifiers:
SMILES:
COc1cc(C=CC(=O)O)ccc1O
InChI:
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
Key Properties
Melting Point
169 °C @ Solvent: Water
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 | 194.19 g/mol | CAS Common Chemistry |
| 194.186 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KSEBMYQBYZTDHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Ferulic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.4986 | RDKit |
| Molar Refractivity | 51.328600000000016 | RDKit |
