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Dibutyl Azelate
CAS: 2917-73-9 | C17H32O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2917-73-9
Molecular Formula:
C17H32O4
Molecular Mass:
300.44 g/mol
Names and Synonyms:
Dibutyl Azelate
Nonanedioic acid, 1,9-dibutyl ester
Azelaic acid, dibutyl ester
Nonanedioic acid, dibutyl ester
Dibutyl azelate
Ergoplast AzDB
NSC 93294
Identifiers:
SMILES:
CCCCOC(=O)CCCCCCCC(=O)OCCCC
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
Key Properties
Boiling Point
336 °C
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 | 300.44 g/mol | CAS Common Chemistry |
| 300.439 g/mol | RDKit | |
| 300.230059504 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 |
| LogP | 4.403700000000004 | RDKit |
| Molar Refractivity | 84.05300000000007 | RDKit |
