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Molecule
Dibutyl Azelate
CAS: 2917-73-9 · C17H32O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2917-73-9
- Molecular Formula
- C17H32O4
- Molecular Mass
- 300.44 g/mol
Identifiers
CAS Registry Number
2917-73-9
SMILES
CCCCOC(=O)CCCCCCCC(=O)OCCCC
InChI Key
RISLXYINQFKFRL-UHFFFAOYSA-N
InChI
InChI=1S/C17H32O4/c1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2/h3-15H2,1-2H3
Names and Synonyms
- Dibutyl Azelate Synonym
- Nonanedioic acid, 1,9-dibutyl ester Synonym
- Azelaic acid, dibutyl ester Synonym
- Nonanedioic acid, dibutyl ester Synonym
- Dibutyl azelate Synonym
- Ergoplast AzDB Synonym
- NSC 93294 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.44 g/mol | CAS Common Chemistry |
| 300.439 g/mol | RDKit | |
| Boiling Point | 336 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CCCCCCCC(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H32O4/c1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2/h3-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RISLXYINQFKFRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dibutyl azelate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 4.403700000000004 | RDKit |
| 4.4037 | RDKit | |
| Molar Refractivity | 84.05300000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8824 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 300.230059504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
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 = 300.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H32O4.
