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Isopropyl Stearate
CAS: 112-10-7 | C21H42O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-10-7
Molecular Formula:
C21H42O2
Molecular Mass:
326.57 g/mol
Names and Synonyms:
Isopropyl Stearate
Octadecanoic acid, 1-methylethyl ester
Stearic acid, isopropyl ester
Isopropyl stearate
Wickenol 127
Emerest 2310
Isopropyl octadecanoate
Kessco IPS
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC(C)C
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
Key Properties
Boiling Point
207 °C
CAS Common Chemistry
Melting Point
28 °C
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 | 326.57 g/mol | CAS Common Chemistry |
| 326.565 g/mol | RDKit | |
| 326.318480584 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 |
| Molar Refractivity | 100.77400000000009 | RDKit |
