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Molecule
[4-[(2-Ethylhexyl)Oxy]-2-Hydroxyphenyl]Phenylmethanone
CAS: 2549-90-8 · C21H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2549-90-8
- Molecular Formula
- C21H26O3
- Molecular Mass
- 326.44 g/mol
Identifiers
CAS Registry Number
2549-90-8
SMILES
CCCCC(CC)COc1ccc(C(=O)c2ccccc2)c(O)c1
InChI Key
SLXIKWJMGICOAO-UHFFFAOYSA-N
InChI
InChI=1S/C21H26O3/c1-3-5-9-16(4-2)15-24-18-12-13-19(20(22)14-18)21(23)17-10-7-6-8-11-17/h6-8,10-14,16,22H,3-5,9,15H2,1-2H3
Names and Synonyms
- [4-[(2-Ethylhexyl)Oxy]-2-Hydroxyphenyl]Phenylmethanone Synonym
- Methanone, [4-[(2-ethylhexyl)oxy]-2-hydroxyphenyl]phenyl- Synonym
- Benzophenone, 4-[(2-ethylhexyl)oxy]-2-hydroxy- Synonym
- [4-[(2-Ethylhexyl)oxy]-2-hydroxyphenyl]phenylmethanone Synonym
- UF 5 Synonym
- 2-Hydroxy-4-[(2-ethylhexyl)oxy]benzophenone Synonym
- 4-(2-Ethylhexyloxy)-2-hydroxybenzophenone Synonym
- Uvinul 408 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.44 g/mol | CAS Common Chemistry |
| 326.43600000000004 g/mol | RDKit | |
| 326.436 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(OCC(CC)CCCC)C=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O3/c1-3-5-9-16(4-2)15-24-18-12-13-19(20(22)14-18)21(23)17-10-7-6-8-11-17/h6-8,10-14,16,22H,3-5,9,15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SLXIKWJMGICOAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [4-[(2-Ethylhexyl)oxy]-2-hydroxyphenyl]phenylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.218400000000005 | RDKit |
| 5.2184 | RDKit | |
| Molar Refractivity | 96.78230000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 326.18819469199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 326.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26O3.
