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Molecule
Azelaic Acid
CAS: 123-99-9 · C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-99-9
- Molecular Formula
- C9H16O4
- Molecular Mass
- 188.22 g/mol
Identifiers
CAS Registry Number
123-99-9
SMILES
O=C(O)CCCCCCCC(=O)O
InChI Key
BDJRBEYXGGNYIS-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
Names and Synonyms
- Azelaic Acid Common Name
- Aziderm Synonym
- Nonanedioic acid Synonym
- Azelaic acid Synonym
- Anchoic acid Synonym
- 1,7-Heptanedicarboxylic acid Synonym
- Lepargylic acid Synonym
- Emerox 1144 Synonym
- 1,9-Nonanedioic acid Synonym
- 1,7-Dicarboxyheptane Synonym
- n-Nonanedioic acid Synonym
- Emery 1110 Synonym
- ZK 62498 Synonym
- Skinoren Synonym
- Empol 1144 Synonym
- NSC 19493 Synonym
- Finacea Synonym
- Emery 1144 Synonym
- Azelic acid Synonym
- α,ω-Nonanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.223 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.251 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azelaic_acid | CAS Common Chemistry |
| Boiling Point | 286.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106.5 °C | CAS Common Chemistry |
| Name | Azelaic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.8863 | RDKit |
| 2.0 | chempirical lib | |
| Molar Refractivity | 47.59060000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 188.104858992 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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Quick conversion
MW = 188.22 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
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Heptanedioic acid, 1-ethyl ester
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