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Butyl Ricinoleate
CAS: 151-13-3 | C22H42O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
151-13-3
Molecular Formula:
C22H42O3
Molecular Mass:
354.58 g/mol
Names and Synonyms:
Butyl Ricinoleate
9-Octadecenoic acid, 12-hydroxy-, butyl ester, (9Z,12R)-
Ricinoleic acid, butyl ester
9-Octadecenoic acid, 12-hydroxy-, butyl ester, [R-(Z)]-
n-Butyl ricinoleate
Butyl ricinoleate
Flexricin P 3
Butyl ricinolate
Identifiers:
SMILES:
CCCCCC[C@@H](O)C/C=CCCCCCCCC(=O)OCCCC
InChI:
InChI=1S/C22H42O3/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3/b15-12-/t21-/m1/s1
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 | 354.58 g/mol | CAS Common Chemistry |
| 354.5750000000001 g/mol | RDKit | |
| 354.31339520399996 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCC)CCCCCCCC=CCC(O)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H42O3/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3/b15-12-/t21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HGWAKQDTQVDVRP-OKULMJQMSA-N | CAS Common Chemistry |
| Name | Butyl ricinoleate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 6.338000000000007 | RDKit |
| Molar Refractivity | 106.70880000000008 | RDKit |
