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Dioctyl Sebacate
CAS: 122-62-3 | C26H50O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-62-3
Molecular Formula:
C26H50O4
Molecular Mass:
426.68 g/mol
Names and Synonyms:
Dioctyl Sebacate
Decanedioic acid, 1,10-bis(2-ethylhexyl) ester
Sebacic acid, bis(2-ethylhexyl) ester
Decanedioic acid, bis(2-ethylhexyl) ester
PX 438
Bis(2-ethylhexyl) sebacate
Bisoflex DOS
DOS
Monoplex DOS
Octoil S
Staflex DOS
Dioctyl sebacate
Plexol
Bisoflex
Bis(2-ethylhexyl) decanedioate
Bis(ethylhexyl) sebacate
Reolube DOS
Plexol 201J
Edenol 888
Ergoplast SDO
Sebacic acid di(2-ethylhexyl) ester
Plasthall DOS
Reomol DDS
Di-2-ethylhexyl sebacate
Edenor DEHS
Sebacic acid di-2-ethylhexyl diester
Decanedioic acid di(2-ethylhexyl) ester
Sansocizer DOS
Uniflex DOS
Hallstar DOS
Jeetox T-5
NSC 68878
BEHS
Trivent DOS
Synative ES DEHS
Edenol DOS 888
Neosolue-EHS
ES-DOS
Identifiers:
SMILES:
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
InChI:
InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3
Key Properties
Boiling Point
256 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
-48 °C
CAS Common Chemistry
Density
0.91 g/cm³
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 | 426.68 g/mol | CAS Common Chemistry |
| 426.68200000000024 g/mol | RDKit | |
| 426.37091007999993 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.912 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dioctyl_sebacate | CAS Common Chemistry |
| Boiling Point | 256 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(CC)CCCC)CCCCCCCCC(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJHINFRRDQUWOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -48 °C | CAS Common Chemistry |
| Name | Bis(2-ethylhexyl) sebacate | CAS Common Chemistry |
| Dioctyl sebacate | CAS Common Chemistry | |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 7.626400000000009 | RDKit |
| Molar Refractivity | 125.46600000000011 | RDKit |
