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Ferulic Acid
CAS: 537-98-4 | C10H10O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
537-98-4
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
Ferulic Acid
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-
Cinnamic acid, 4-hydroxy-3-methoxy-, (E)-
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)-
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid
trans-Ferulic acid
(E)-4-Hydroxy-3-methoxycinnamic acid
trans-4-Hydroxy-3-methoxycinnamic acid
(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid
(E)-Ferulic acid
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-acrylic acid
(2E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoic acid
Fumalic acid
(E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid
(E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid
TCI-CA 01
Identifiers:
SMILES:
COc1cc(/C=C/C(=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)/b5-3+
Key Properties
Melting Point
169-170 °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 | 194.19 g/mol | CAS Common Chemistry |
| 194.186 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ferulic_acid | CAS Common Chemistry |
| 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)/b5-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C | CAS Common Chemistry |
| Name | trans-Ferulic acid | CAS Common Chemistry |
| 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 |
