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Molecule
Sodium Ricinoleate
CAS: 5323-95-5 · C18H34NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5323-95-5
- Molecular Formula
- C18H34NaO3
- Molecular Mass
- 321.46 g/mol
Identifiers
CAS Registry Number
5323-95-5
SMILES
CCCCCC[C@@H](O)C/C=CCCCCCCCC(=O)O.[Na]
InChI Key
ZCEUYFQZJDGDEF-DPMBMXLASA-N
InChI
InChI=1S/C18H34O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/b12-9-;/t17-;/m1./s1
Names and Synonyms
- Sodium Ricinoleate Synonym
- 9-Octadecenoic acid, 12-hydroxy-, sodium salt (1:1), (9Z,12R)- Synonym
- Ricinoleic acid, monosodium salt, (+)- Synonym
- 9-Octadecenoic acid, 12-hydroxy-, monosodium salt, [R-(Z)]- Synonym
- 9-Octadecenoic acid, 12-hydroxy-, monosodium salt, (9Z,12R)- Synonym
- Sodium ricinoleate Synonym
- Sodium ricinate Synonym
- Sodium ricinolate Synonym
- Ricinoleic acid sodium salt Synonym
- NSC 2835 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.46 g/mol | CAS Common Chemistry |
| 321.45699999999994 g/mol | RDKit | |
| 321.457 g/mol | RDKit | |
| 322.465 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_ricinoleate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)CCCCCCCC=CCC(O)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H34O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/b12-9-;/t17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCEUYFQZJDGDEF-DPMBMXLASA-N | CAS Common Chemistry |
| Name | Sodium ricinoleate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 4.698500000000004 | RDKit |
| 4.6985 | RDKit | |
| Molar Refractivity | 94.23160000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 321.240564228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 321.46 g/mol. Edit any field — others recompute live.
