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Molecule
Diethylamino Hydroxybenzoyl Hexyl Benzoate
CAS: 302776-68-7 · C24H31NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 302776-68-7
- Molecular Formula
- C24H31NO4
- Molecular Mass
- 397.52 g/mol
Identifiers
CAS Registry Number
302776-68-7
SMILES
CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(N(CC)CC)cc1O
InChI Key
FDATWRLUYRHCJE-UHFFFAOYSA-N
InChI
InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3
Names and Synonyms
- Diethylamino Hydroxybenzoyl Hexyl Benzoate Synonym
- Benzoic acid, 2-[4-(diethylamino)-2-hydroxybenzoyl]-, hexyl ester Synonym
- Hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate Synonym
- Uvinul A Plus Synonym
- n-Hexyl 2-(4-diethylamino-2-hydroxybenzoyl)benzoate Synonym
- Uvinul A Plus Granular Synonym
- 2-(4′-Diethylamino-2′-hydroxybenzoyl)benzoic acid hexyl ester Synonym
- Uvinul A+ Synonym
- Uvinar A PLUS GRRANULAR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.52 g/mol | CAS Common Chemistry |
| 397.5150000000002 g/mol | RDKit | |
| 397.515 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethylamino_hydroxybenzoyl_hexyl_benzoate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCC)C=1C=CC=CC1C(=O)C2=CC=C(C=C2O)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FDATWRLUYRHCJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 5.206500000000006 | RDKit |
| 5.2065 | RDKit | |
| 4.86 | chempirical lib | |
| Molar Refractivity | 115.96680000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 397.225308472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 397.52 g/mol. Edit any field — others recompute live.
