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Molecule
Dioctyl Decanedioate
CAS: 2432-87-3 · C26H50O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2432-87-3
- Molecular Formula
- C26H50O4
- Molecular Mass
- 426.68 g/mol
Identifiers
CAS Registry Number
2432-87-3
SMILES
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
InChI Key
MIMDHDXOBDPUQW-UHFFFAOYSA-N
InChI
InChI=1S/C26H50O4/c1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2/h3-24H2,1-2H3
Names and Synonyms
- Dioctyl Decanedioate Synonym
- Decanedioic acid, 1,10-dioctyl ester Synonym
- Sebacic acid, dioctyl ester Synonym
- Decanedioic acid, dioctyl ester Synonym
- Dioctyl sebacate Synonym
- Di-n-octyl sebacate Synonym
- Witamol 500 Synonym
- Dioctyl decanedioate Synonym
- NSC 16205 Synonym
- W 280 Synonym
- W 280 (plasticizer) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.68 g/mol | CAS Common Chemistry |
| 426.68200000000036 g/mol | RDKit | |
| 426.682 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCC)CCCCCCCCC(=O)OCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H50O4/c1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2/h3-24H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MIMDHDXOBDPUQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dioctyl decanedioate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 23 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 7.91460000000001 | RDKit |
| 7.9146 | RDKit | |
| 8.63 | chempirical lib | |
| Molar Refractivity | 125.60600000000011 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 426.68 g/mol. Edit any field — others recompute live.
