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1,1′-(Oxydi-2,1-Ethanediyl) Dioctadecanoate
CAS: 109-30-8 | C40H78O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-30-8
Molecular Formula:
C40H78O5
Molecular Mass:
639.06 g/mol
Names and Synonyms:
1,1′-(Oxydi-2,1-Ethanediyl) Dioctadecanoate
Octadecanoic acid, 1,1′-(oxydi-2,1-ethanediyl) ester
Stearic acid, oxydiethylene ester
Octadecanoic acid, oxydi-2,1-ethanediyl ester
Diethylene glycol, distearate
1,1′-(Oxydi-2,1-ethanediyl) dioctadecanoate
Oxydiethylene stearate
Witconol CAD
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
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 | 639.06 g/mol | CAS Common Chemistry |
| 639.059 g/mol | RDKit | |
| 638.584925596 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCOCCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKDMBTQVKVEMSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-(Oxydi-2,1-ethanediyl) dioctadecanoate | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 38 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.830000000000005 Ų | RDKit |
| LogP | 12.612399999999981 | RDKit |
| Molar Refractivity | 191.82899999999933 | RDKit |
