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Molecule
Sodium Cinnamate
CAS: 538-42-1 · C9H8NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 538-42-1
- Molecular Formula
- C9H8NaO2
- Molecular Mass
- 171.15 g/mol
Identifiers
CAS Registry Number
538-42-1
SMILES
O=C(O)C=Cc1ccccc1.[Na]
InChI Key
GSZVVJCRKFJSRO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2.Na/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11);
Names and Synonyms
- Sodium Cinnamate Synonym
- 2-Propenoic acid, 3-phenyl-, sodium salt (1:1) Synonym
- Cinnamic acid, sodium salt Synonym
- 2-Propenoic acid, 3-phenyl-, sodium salt Synonym
- Sodium cinnamate Synonym
- Fortificar Synonym
- 3-Phenylpropenoic acid sodium salt Synonym
- Sodium β-phenylacrylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.15 g/mol | CAS Common Chemistry |
| 171.151 g/mol | RDKit | |
| 172.159 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2.Na/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=GSZVVJCRKFJSRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4036 | RDKit |
| 1.33 | chempirical lib | |
| Molar Refractivity | 48.865800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.042198776 g/mol | RDKit |
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 = 171.15 g/mol. Edit any field — others recompute live.
