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Molecule
Ethyl (9Z,12R)-12-Hydroxy-9-Octadecenoate
CAS: 55066-53-0 · C20H38O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55066-53-0
- Molecular Formula
- C20H38O3
- Molecular Mass
- 326.52 g/mol
Identifiers
CAS Registry Number
55066-53-0
SMILES
CCCCCC[C@@H](O)C/C=CCCCCCCCC(=O)OCC
InChI Key
AZXVZUBIFYQWJK-KWRJMZDGSA-N
InChI
InChI=1S/C20H38O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1
Names and Synonyms
- Ethyl (9Z,12R)-12-Hydroxy-9-Octadecenoate Systematic Name
- 9-Octadecenoic acid, 12-hydroxy-, ethyl ester, (9Z,12R)- Synonym
- 9-Octadecenoic acid, 12-hydroxy-, ethyl ester, [R-(Z)]- Synonym
- Ricinoleic acid, ethyl ester Synonym
- Ethyl (9Z,12R)-12-hydroxy-9-octadecenoate Synonym
- Ethyl ricinoleate Synonym
- Neoricin Synonym
- (+)-Ethyl ricinoleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.52 g/mol | CAS Common Chemistry |
| 326.521 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9182 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CCCCCCCC=CCC(O)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H38O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AZXVZUBIFYQWJK-KWRJMZDGSA-N | CAS Common Chemistry |
| Name | Ethyl (9Z,12R)-12-hydroxy-9-octadecenoate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.557800000000006 | RDKit |
| 5.5578 | RDKit | |
| Molar Refractivity | 97.47480000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 326.28209507599996 g/mol | RDKit |
| Boiling Point | 227-230 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
External Resources
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MW = 326.52 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H38O3.
