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Ethyl (9Z,12R)-12-Hydroxy-9-Octadecenoate
CAS: 55066-53-0 | C20H38O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55066-53-0
Molecular Formula:
C20H38O3
Molecular Mass:
326.52 g/mol
Names and Synonyms:
Ethyl (9Z,12R)-12-Hydroxy-9-Octadecenoate
9-Octadecenoic acid, 12-hydroxy-, ethyl ester, (9Z,12R)-
9-Octadecenoic acid, 12-hydroxy-, ethyl ester, [R-(Z)]-
Ricinoleic acid, ethyl ester
Ethyl (9Z,12R)-12-hydroxy-9-octadecenoate
Ethyl ricinoleate
Neoricin
(+)-Ethyl ricinoleate
Identifiers:
SMILES:
CCCCCC[C@@H](O)C/C=CCCCCCCCC(=O)OCC
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
Key Properties
Boiling Point
227-230 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.92 g/cm³
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 | 326.52 g/mol | CAS Common Chemistry |
| 326.521 g/mol | RDKit | |
| 326.28209507599996 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9182 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 227-230 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 97.47480000000007 | RDKit |
