Back to Search
5,8,11-Eicosatriynoic Acid
CAS: 13488-22-7 | C20H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13488-22-7
Molecular Formula:
C20H28O2
Molecular Mass:
300.44 g/mol
Names and Synonyms:
5,8,11-Eicosatriynoic Acid
5,8,11-Eicosatriynoic acid
ETI
Identifiers:
SMILES:
CCCCCCCCC#CCC#CCC#CCCCC(=O)O
InChI:
InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)
Key Properties
Melting Point
70.5-71.5 °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 | 300.44 g/mol | CAS Common Chemistry |
| 300.44199999999995 g/mol | RDKit | |
| 300.208930136 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC#CCC#CCC#CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=OWYNLPMPYBYKJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70.5-71.5 °C | CAS Common Chemistry |
| Name | 5,8,11-Eicosatriynoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.782300000000004 | RDKit |
| Molar Refractivity | 92.04180000000005 | RDKit |
