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Molecule
7-(4-Ethyl-1-Methyloctyl)-8-Hydroxyquinoline
CAS: 73545-11-6 · C20H29NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73545-11-6
- Molecular Formula
- C20H29NO
- Molecular Mass
- 299.46 g/mol
Identifiers
CAS Registry Number
73545-11-6
SMILES
CCCCC(CC)CCC(C)c1ccc2cccnc2c1O
InChI Key
YWACCMLWVBYNHR-UHFFFAOYSA-N
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
Names and Synonyms
- 7-(4-Ethyl-1-Methyloctyl)-8-Hydroxyquinoline Synonym
- 8-Quinolinol, 7-(4-ethyl-1-methyloctyl)- Synonym
- 7-(4-Ethyl-1-methyloctyl)-8-quinolinol Synonym
- Kelex 100 Synonym
- 7-(4-Ethyl-1-methyloctyl)-8-hydroxyquinoline Synonym
- Kelex 100S Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.46 g/mol | CAS Common Chemistry |
| 299.4580000000001 g/mol | RDKit | |
| 299.458 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 6.040500000000007 | RDKit |
| 6.0405 | RDKit | |
| Molar Refractivity | 94.36280000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| Exact Mass | 299.224914548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 299.46 g/mol. Edit any field — others recompute live.
