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Molecule
Dioctyl Azelate
CAS: 103-24-2 · C25H48O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-24-2
- Molecular Formula
- C25H48O4
- Molecular Mass
- 412.66 g/mol
Identifiers
CAS Registry Number
103-24-2
SMILES
CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
InChI Key
ZDWGXBPVPXVXMQ-UHFFFAOYSA-N
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
Names and Synonyms
- Dioctyl Azelate Synonym
- Nonanedioic acid, 1,9-bis(2-ethylhexyl) ester Synonym
- Azelaic acid, bis(2-ethylhexyl) ester Synonym
- Nonanedioic acid, bis(2-ethylhexyl) ester Synonym
- Azelaic acid di(2-ethylhexyl) ester Synonym
- Bis(2-ethylhexyl) azelate Synonym
- Dioctyl azelate Synonym
- Plastolein 9058 Synonym
- Staflex DOX Synonym
- Truflex DOX Synonym
- Octyl azelate Synonym
- Di-2-ethylhexyl azelate Synonym
- Plastolein 9058DOZ Synonym
- DOZ Synonym
- Bis(2-ethylhexyl) nonanedioate Synonym
- Sansocizer DOZ Synonym
- Emery 2958 Synonym
- Emolien 2986 Synonym
- Nonanedioic acid di(2-ethylhexyl) ester Synonym
- Dioctyl nonanedioate Synonym
- Edenol 9058 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.66 g/mol | CAS Common Chemistry |
| 412.6550000000002 g/mol | RDKit | |
| 412.655 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.915 g/cm3 @ 25 °C | 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 |
| 52.6 Ų | RDKit | |
| LogP | 7.236300000000009 | RDKit |
| 7.2363 | RDKit | |
| Molar Refractivity | 120.8490000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.92 | RDKit |
| Exact Mass | 412.355260016 g/mol | RDKit |
| Boiling Point | 237 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 412.66 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
