4-tert-butyl-2-ethoxybenzoic acid

• ChemBase ID: 68940
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(=O)(c1c(cc(cc1)C(C)(C)C)OCC)O
• Canonical SMILES: CCOc1cc(ccc1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C13H18O3/c1-5-16-11-8-9(13(2,3)4)6-7-10(11)12(14)15/h6-8H,5H2,1-4H3,(H,14,15)
• InChIKey: UZRSFWUQUGFVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-ethoxybenzoic acid
• IUPAC Traditional name: 4-tert-butyl-2-ethoxybenzoic acid
• Synonyms: 4-tert-Butyl-2-ethoxybenzoic acid; 4-tert-Butyl-2-ethoxy-benzoic acid

Database IDs

• CAS Number: 796875-53-1
• MDL Number: MFCD07366640
• PubChem SID: 162034670
• PubChem CID: 25417858

CALCULATED PROPERTIES

• Acid pKa: 3.8746176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7448522
• LogD (pH = 7.4): 0.14850186
• Log P: 3.3750217
• Molar Refractivity: 63.1919 cm^3
• Polarizability: 24.299362 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%