4-(hexyloxy)-2,3,5-trimethylphenyl 2,2-dimethylpropanoate

• ChemBase ID: 169989
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: c1(c(c(c(cc1OC(=O)C(C)(C)C)C)OCCCCCC)C)C
• Canonical SMILES: CCCCCCOc1c(C)cc(c(c1C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C20H32O3/c1-8-9-10-11-12-22-18-14(2)13-17(15(3)16(18)4)23-19(21)20(5,6)7/h13H,8-12H2,1-7H3
• InChIKey: JHAOQGVHOPJNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hexyloxy)-2,3,5-trimethylphenyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 4-(hexyloxy)-2,3,5-trimethylphenyl 2,2-dimethylpropanoate
• Synonyms: 2,2-Dimethyl-propanoic Acid 4-(Hexyloxy)-2,3,5-trimethylphenyl Ester; 1-O-Hexyl-4-pivaloyl-2,3,5-trimethylhydroquinone

Database IDs

• CAS Number: 153474-18-1
• PubChem SID: 162264121
• PubChem CID: 10448706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.9756722
• LogD (pH = 7.4): 6.9756722
• Log P: 6.9756722
• Molar Refractivity: 95.5552 cm^3
• Polarizability: 37.303684 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Orange-Yellow Oil