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Molecule
Isopropyl Stearate
CAS: 112-10-7 · C21H42O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-10-7
- Molecular Formula
- C21H42O2
- Molecular Mass
- 326.57 g/mol
Identifiers
CAS Registry Number
112-10-7
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(C)C
InChI Key
ZPWFUIUNWDIYCJ-UHFFFAOYSA-N
InChI
InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h20H,4-19H2,1-3H3
Names and Synonyms
- Isopropyl Stearate Common Name
- Octadecanoic acid, 1-methylethyl ester Synonym
- Stearic acid, isopropyl ester Synonym
- Isopropyl stearate Synonym
- Wickenol 127 Synonym
- Emerest 2310 Synonym
- Isopropyl octadecanoate Synonym
- Kessco IPS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.57 g/mol | CAS Common Chemistry |
| 326.565 g/mol | RDKit | |
| Boiling Point | 207 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h20H,4-19H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPWFUIUNWDIYCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | Isopropyl stearate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 7.1995000000000084 | RDKit |
| 7.1995 | RDKit | |
| 7.56 | chempirical lib | |
| Molar Refractivity | 100.77400000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 326.318480584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 326.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H42O2.
