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Docosanedioic Acid
CAS: 505-56-6 | C22H42O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
505-56-6
Molecular Formula:
C22H42O4
Molecular Mass:
370.57 g/mol
Names and Synonyms:
Docosanedioic Acid
Docosanedioic acid
1,20-Eicosanedicarboxylic acid
Phellogenic acid
Felogenic acid
1,22-Docosanedioic acid
NSC 56159
Docosan-1,22-dioic acid
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)
Key Properties
Boiling Point
176-177 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
120-122 °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 | 370.57 g/mol | CAS Common Chemistry |
| 370.5740000000001 g/mol | RDKit | |
| 370.30830982399993 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Docosanedioic_acid | CAS Common Chemistry |
| Boiling Point | 176-177 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=DGXRZJSPDXZJFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-122 °C | CAS Common Chemistry |
| Name | Docosanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 6.957600000000007 | RDKit |
| Molar Refractivity | 107.61160000000008 | RDKit |
