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Dioctyl Decanedioate
CAS: 2432-87-3 | C26H50O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2432-87-3
Molecular Formula:
C26H50O4
Molecular Mass:
426.68 g/mol
Names and Synonyms:
Dioctyl Decanedioate
Decanedioic acid, 1,10-dioctyl ester
Sebacic acid, dioctyl ester
Decanedioic acid, dioctyl ester
Dioctyl sebacate
Di-n-octyl sebacate
Witamol 500
Dioctyl decanedioate
NSC 16205
W 280
W 280 (plasticizer)
Identifiers:
SMILES:
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
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
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 |
| 426.68200000000036 g/mol | RDKit | |
| 426.37091007999993 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 |
| LogP | 7.91460000000001 | RDKit |
| Molar Refractivity | 125.60600000000011 | RDKit |
