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11,14-Eicosadienoic Acid
CAS: 2091-39-6 | C20H36O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2091-39-6
Molecular Formula:
C20H36O2
Molecular Mass:
308.51 g/mol
Names and Synonyms:
11,14-Eicosadienoic Acid
11,14-Eicosadienoic acid
Identifiers:
SMILES:
CCCCCC=CCC=CCCCCCCCCCC(=O)O
InChI:
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)
Key Properties
Boiling Point
198 °C @ Press: 0.08 Torr
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 | 308.51 g/mol | CAS Common Chemistry |
| 308.506 g/mol | RDKit | |
| 308.271530392 g/mol | RDKit | |
| Boiling Point | 198 °C @ Press: 0.08 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCC=CCC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=XSXIVVZCUAHUJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 11,14-Eicosadienoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.664700000000006 | RDKit |
| Molar Refractivity | 96.22780000000007 | RDKit |
