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Dioctyl Azelate
CAS: 103-24-2 | C25H48O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-24-2
Molecular Formula:
C25H48O4
Molecular Mass:
412.66 g/mol
Names and Synonyms:
Dioctyl Azelate
Nonanedioic acid, 1,9-bis(2-ethylhexyl) ester
Azelaic acid, bis(2-ethylhexyl) ester
Nonanedioic acid, bis(2-ethylhexyl) ester
Azelaic acid di(2-ethylhexyl) ester
Bis(2-ethylhexyl) azelate
Dioctyl azelate
Plastolein 9058
Staflex DOX
Truflex DOX
Octyl azelate
Di-2-ethylhexyl azelate
Plastolein 9058DOZ
DOZ
Bis(2-ethylhexyl) nonanedioate
Sansocizer DOZ
Emery 2958
Emolien 2986
Nonanedioic acid di(2-ethylhexyl) ester
Dioctyl nonanedioate
Edenol 9058
Identifiers:
SMILES:
CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
InChI:
InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3
Key Properties
Boiling Point
237 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
-78 °C
CAS Common Chemistry
Density
0.92 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 | 412.66 g/mol | CAS Common Chemistry |
| 412.6550000000002 g/mol | RDKit | |
| 412.355260016 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.915 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 237 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(CC)CCCC)CCCCCCCC(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDWGXBPVPXVXMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -78 °C | CAS Common Chemistry |
| Name | Dioctyl azelate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 7.236300000000009 | RDKit |
| Molar Refractivity | 120.8490000000001 | RDKit |
