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Molecule
Dioctyl Sebacate
CAS: 122-62-3 · C26H50O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-62-3
- Molecular Formula
- C26H50O4
- Molecular Mass
- 426.68 g/mol
Identifiers
CAS Registry Number
122-62-3
SMILES
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
InChI Key
VJHINFRRDQUWOJ-UHFFFAOYSA-N
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
Names and Synonyms
- Dioctyl Sebacate Synonym
- Decanedioic acid, 1,10-bis(2-ethylhexyl) ester Synonym
- Sebacic acid, bis(2-ethylhexyl) ester Synonym
- Decanedioic acid, bis(2-ethylhexyl) ester Synonym
- PX 438 Synonym
- Bis(2-ethylhexyl) sebacate Synonym
- Bisoflex DOS Synonym
- DOS Synonym
- Monoplex DOS Synonym
- Octoil S Synonym
- Staflex DOS Synonym
- Dioctyl sebacate Synonym
- Plexol Synonym
- Bisoflex Synonym
- Bis(2-ethylhexyl) decanedioate Synonym
- Bis(ethylhexyl) sebacate Synonym
- Reolube DOS Synonym
- Plexol 201J Synonym
- Edenol 888 Synonym
- Ergoplast SDO Synonym
- Sebacic acid di(2-ethylhexyl) ester Synonym
- Plasthall DOS Synonym
- Reomol DDS Synonym
- Di-2-ethylhexyl sebacate Synonym
- Edenor DEHS Synonym
- Sebacic acid di-2-ethylhexyl diester Synonym
- Decanedioic acid di(2-ethylhexyl) ester Synonym
- Sansocizer DOS Synonym
- Uniflex DOS Synonym
- Hallstar DOS Synonym
- Jeetox T-5 Synonym
- NSC 68878 Synonym
- BEHS Synonym
- Trivent DOS Synonym
- Synative ES DEHS Synonym
- Edenol DOS 888 Synonym
- Neosolue-EHS Synonym
- ES-DOS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.68 g/mol | CAS Common Chemistry |
| 426.68200000000024 g/mol | RDKit | |
| 426.682 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.912 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dioctyl_sebacate | 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 |
| 52.6 Ų | RDKit | |
| LogP | 7.626400000000009 | RDKit |
| 7.6264 | RDKit | |
| Molar Refractivity | 125.46600000000011 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 426.37091007999993 g/mol | RDKit |
| Boiling Point | 256 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 426.68 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
