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Molecule
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
Identifiers
CAS Registry Number
112-11-8
SMILES
CCCCCCCC/C=CCCCCCCCC(=O)OC(C)C
InChI Key
PZQSQRCNMZGWFT-QXMHVHEDSA-N
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-
Names and Synonyms
- Isopropyl Oleate Common Name
- 9-Octadecenoic acid (9Z)-, 1-methylethyl ester Synonym
- Oleic acid, isopropyl ester Synonym
- 9-Octadecenoic acid (Z)-, 1-methylethyl ester Synonym
- Isopropyl oleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.55 g/mol | CAS Common Chemistry |
| 324.549 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8678 g/cm3 @ 15 °C | 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 |
| 6.9755 | RDKit | |
| 7.2 | chempirical lib | |
| Molar Refractivity | 100.68000000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 324.30283052 g/mol | RDKit |
| Boiling Point | 215-217 °C @ 14-15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 324.55 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
