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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
Names and Synonyms:
Stearyl Stearate
Octadecanoic acid, octadecyl ester
Stearic acid, octadecyl ester
Octadecyl octadecanoate
Stearyl stearate
Octadecyl stearate
FE 78-18
Cyclochem SS
Loxiol G 30
Cosmol 1000
Rikaflow SS 50
Rikemal SL 900
Lexol SS
Unister M 9676
Nissan Unister M 9676
NJLUB SS
Rikemal SL 800
1-Octadecyl octadecanoate
Exceparl SS
Nissan Unister 9676M
G 32
Brian DPS 60
M 9676
Rikemal 900A
Emalex CC 18
Amreps SS
Ligalub 36FE
Amleps SS
Radia 7501
Nissan Electol WEP 2
WEP 2
Unister M 9796
Nissan Unister M 9796
VSSE
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
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
Key Properties
Melting Point
62 °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 | 536.97 g/mol | CAS Common Chemistry |
| 536.9700000000005 g/mol | RDKit | |
| 536.553231544 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 |
| Molar Refractivity | 170.0509999999996 | RDKit |
