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Molecule
Dimethyl Azelate
CAS: 1732-10-1 · C11H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1732-10-1
- Molecular Formula
- C11H20O4
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
1732-10-1
SMILES
COC(=O)CCCCCCCC(=O)OC
InChI Key
DRUKNYVQGHETPO-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3
Names and Synonyms
- Dimethyl Azelate Synonym
- Nonanedioic acid, 1,9-dimethyl ester Synonym
- Azelaic acid, dimethyl ester Synonym
- Nonanedioic acid, dimethyl ester Synonym
- Dimethyl azelate Synonym
- Methyl azelate Synonym
- Dimethyl nonanedioate Synonym
- Dimethyl nonane-1,9-dioate Synonym
- NSC 59040 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999996 g/mol | RDKit | |
| 216.277 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0069 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 175 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRUKNYVQGHETPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl azelate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.0631 | RDKit |
| Molar Refractivity | 56.35100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 216.13615912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 216.28 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O4.
