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Sodium Ferulate
CAS: 24276-84-4 | C10H10NaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24276-84-4
Molecular Formula:
C10H10NaO4
Molecular Mass:
217.18 g/mol
Names and Synonyms:
Sodium Ferulate
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, sodium salt (1:1)
Cinnamic acid, 4-hydroxy-3-methoxy-, monosodium salt
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, monosodium salt
Ferulic acid, sodium salt
Sodium ferulate
Sodium 3-methoxy-4-hydroxycinnamate
Identifiers:
SMILES:
COc1cc(C=CC(=O)O)ccc1O.[Na]
InChI:
InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);
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 | 217.18 g/mol | CAS Common Chemistry |
| 217.17600000000002 g/mol | RDKit | |
| 217.04767808 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_ferulate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)C=CC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4.Na/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=IGBQJDVZTNTMJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium ferulate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.1178 | RDKit |
| Molar Refractivity | 57.08260000000001 | RDKit |
