Back to Search
7-(4-Ethyl-1-Methyloctyl)-8-Hydroxyquinoline
CAS: 73545-11-6 | C20H29NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73545-11-6
Molecular Formula:
C20H29NO
Molecular Mass:
299.46 g/mol
Names and Synonyms:
7-(4-Ethyl-1-Methyloctyl)-8-Hydroxyquinoline
8-Quinolinol, 7-(4-ethyl-1-methyloctyl)-
7-(4-Ethyl-1-methyloctyl)-8-quinolinol
Kelex 100
7-(4-Ethyl-1-methyloctyl)-8-hydroxyquinoline
Kelex 100S
Identifiers:
SMILES:
CCCCC(CC)CCC(C)c1ccc2cccnc2c1O
InChI:
InChI=1S/C20H29NO/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22/h7,9,12-16,22H,4-6,8,10-11H2,1-3H3
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 | 299.46 g/mol | CAS Common Chemistry |
| 299.4580000000001 g/mol | RDKit | |
| 299.224914548 g/mol | RDKit | |
| Canonical SMILES | OC=1C2=NC=CC=C2C=CC1C(C)CCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H29NO/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22/h7,9,12-16,22H,4-6,8,10-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YWACCMLWVBYNHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-(4-Ethyl-1-methyloctyl)-8-hydroxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 6.040500000000007 | RDKit |
| Molar Refractivity | 94.36280000000006 | RDKit |
