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Eicosanedioic Acid
CAS: 2424-92-2 | C20H38O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2424-92-2
Molecular Formula:
C20H38O4
Molecular Mass:
342.52 g/mol
Names and Synonyms:
Eicosanedioic Acid
Eicosanedioic acid
1,18-Octadecanedicarboxylic acid
1,20-Eicosanedioic acid
SL 20-90
SL 20-93
SL 20-99
Octadecamethylenedicarboxylic acid
C 20
C 20 fatty acid
Eicosan-1,20-dioic acid
Icosanedioic acid
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)
Key Properties
Melting Point
125.5 °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 | 342.52 g/mol | CAS Common Chemistry |
| 342.52000000000004 g/mol | RDKit | |
| 342.27700969599994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=JJOJFIHJIRWASH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125.5 °C | CAS Common Chemistry |
| Name | Eicosanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 6.177400000000007 | RDKit |
| Molar Refractivity | 98.37760000000007 | RDKit |
