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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
Names and Synonyms:
Azelaic Acid
Aziderm
Nonanedioic acid
Azelaic acid
Anchoic acid
1,7-Heptanedicarboxylic acid
Lepargylic acid
Emerox 1144
1,9-Nonanedioic acid
1,7-Dicarboxyheptane
n-Nonanedioic acid
Emery 1110
ZK 62498
Skinoren
Empol 1144
NSC 19493
Finacea
Emery 1144
Azelic acid
α,ω-Nonanedioic acid
Identifiers:
SMILES:
O=C(O)CCCCCCCC(=O)O
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)
Key Properties
Boiling Point
286.5 °C
CAS Common Chemistry
Melting Point
106.5 °C
CAS Common Chemistry
Density
1.25 g/cm³
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 | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.104858992 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 |
| Molar Refractivity | 47.59060000000003 | RDKit |
