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Isopropyl Oleate
CAS: 112-11-8 | C21H40O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-11-8
Molecular Formula:
C21H40O2
Molecular Mass:
324.55 g/mol
Names and Synonyms:
Isopropyl Oleate
9-Octadecenoic acid (9Z)-, 1-methylethyl ester
Oleic acid, isopropyl ester
9-Octadecenoic acid (Z)-, 1-methylethyl ester
Isopropyl oleate
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCC(=O)OC(C)C
InChI:
InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-
Key Properties
Boiling Point
215-217 °C @ Press: 14-15 Torr
CAS Common Chemistry
Melting Point
-37.7 °C
CAS Common Chemistry
Density
0.87 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 | 324.55 g/mol | CAS Common Chemistry |
| 324.549 g/mol | RDKit | |
| 324.30283052 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8678 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 215-217 °C @ Press: 14-15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11- | CAS Common Chemistry |
| InChI Key | InChIKey=PZQSQRCNMZGWFT-QXMHVHEDSA-N | CAS Common Chemistry |
| Melting Point | -37.7 °C | CAS Common Chemistry |
| Name | Isopropyl oleate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.975500000000008 | RDKit |
| Molar Refractivity | 100.68000000000008 | RDKit |
