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Molecule
Diethyl Azelate
CAS: 624-17-9 · C13H24O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 624-17-9
- Molecular Formula
- C13H24O4
- Molecular Mass
- 244.33 g/mol
Identifiers
CAS Registry Number
624-17-9
SMILES
CCOC(=O)CCCCCCCC(=O)OCC
InChI Key
CQMYCPZZIPXILQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3
Names and Synonyms
- Diethyl Azelate Synonym
- Nonanedioic acid, 1,9-diethyl ester Synonym
- Azelaic acid, diethyl ester Synonym
- Nonanedioic acid, diethyl ester Synonym
- Diethyl azelate Synonym
- Diethyl azelaate Synonym
- Diethyl nonanedioate Synonym
- NSC 61074 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.33 g/mol | CAS Common Chemistry |
| 244.33099999999993 g/mol | RDKit | |
| 244.331 g/mol | RDKit | |
| Boiling Point | 291.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCCCCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CQMYCPZZIPXILQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18.5 °C | CAS Common Chemistry |
| Name | Diethyl azelate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.843300000000001 | RDKit |
| 2.8433 | RDKit | |
| Molar Refractivity | 65.58500000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 244.167459248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 244.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H24O4.
