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Molecule
Stearyl Stearate
CAS: 2778-96-3 · C36H72O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2778-96-3
- Molecular Formula
- C36H72O2
- Molecular Mass
- 536.97 g/mol
Identifiers
CAS Registry Number
2778-96-3
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChI Key
NKBWPOSQERPBFI-UHFFFAOYSA-N
InChI
InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
Names and Synonyms
- Stearyl Stearate Common Name
- 1-Octadecyl octadecanoate Synonym
- Exceparl SS Synonym
- Octadecanoic acid, octadecyl ester Synonym
- Stearic acid, octadecyl ester Synonym
- Octadecyl octadecanoate Synonym
- Stearyl stearate Synonym
- Octadecyl stearate Synonym
- FE 78-18 Synonym
- Cyclochem SS Synonym
- Loxiol G 30 Synonym
- Cosmol 1000 Synonym
- Rikaflow SS 50 Synonym
- Rikemal SL 900 Synonym
- Lexol SS Synonym
- Unister M 9676 Synonym
- Nissan Unister M 9676 Synonym
- NJLUB SS Synonym
- Rikemal SL 800 Synonym
- Nissan Unister 9676M Synonym
- G 32 Synonym
- Brian DPS 60 Synonym
- M 9676 Synonym
- Rikemal 900A Synonym
- Emalex CC 18 Synonym
- Amreps SS Synonym
- Ligalub 36FE Synonym
- Amleps SS Synonym
- Radia 7501 Synonym
- Nissan Electol WEP 2 Synonym
- WEP 2 Synonym
- Unister M 9796 Synonym
- Nissan Unister M 9796 Synonym
- VSSE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 536.97 g/mol | CAS Common Chemistry |
| 536.9700000000005 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKBWPOSQERPBFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | Stearyl stearate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 33 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 13.052599999999977 | RDKit |
| 13.0526 | RDKit | |
| 13.41 | chempirical lib | |
| Molar Refractivity | 170.0509999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9722 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 536.553231544 g/mol | RDKit |
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.
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MW = 536.97 g/mol. Edit any field — others recompute live.
