hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

• ChemBase ID: 127010
• Molecular Formular: C24H31NO4
• Molecular Mass: 397.50724
• Monoisotopic Mass: 397.22530848
• SMILES: O=C(c1ccc(cc1O)N(CC)CC)c1ccccc1C(=O)OCCCCCC
• Canonical SMILES: CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(cc1O)N(CC)CC
• 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
• InChIKey: FDATWRLUYRHCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
• IUPAC Traditional name: hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
• Synonyms: Uvinul A Plus; Diethylamino hydroxybenzoyl hexyl benzoate; 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic Acid Hexyl Ester; Hexyl 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoate; n-Hexyl 2-(4-Diethylamino-2-hydroxybenzoyl)benzoate; Uvinul A Plus

Database IDs

• CAS Number: 302776-68-7
• PubChem SID: 162221333
• PubChem CID: 10111431
• Chemspider ID: 8286957
• Wikipedia Title: Diethylamino_hydroxybenzoyl_hexyl_benzoate

CALCULATED PROPERTIES

• Acid pKa: 8.29251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.813213
• LogD (pH = 7.4): 6.765166
• Log P: 6.8172064
• Molar Refractivity: 117.6411 cm^3
• Polarizability: 44.71526 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - U850300

Uvinul A Plus is a component of cosmetic emulsion with UV protection.

REFERENCES

• Chang, M., et al.: J. Food Drug Anal., 9, 199 (2001)
• Simeoni, S., et al.: J. Pharm. Biomed. Anal., 38, 250 (2001)
• Vielhaber, G., et al.: Photochem. Photobiol. Sci., 5, 275 (2001)
• Lee, S., et al.: J. Cosmet. Sci., 59, 469 (2001)