2-(2,4-di-tert-butylphenoxy)acetic acid

• ChemBase ID: 21766
• Molecular Formular: C16H24O3
• Molecular Mass: 264.35996
• Monoisotopic Mass: 264.17254463
• SMILES: c1(cc(C(C)(C)C)ccc1OCC(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C16H24O3/c1-15(2,3)11-7-8-13(19-10-14(17)18)12(9-11)16(4,5)6/h7-9H,10H2,1-6H3,(H,17,18)
• InChIKey: ZKEWJHKMOWKCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-di-tert-butylphenoxy)acetic acid
• IUPAC Traditional name: 2,4-di-tert-butylphenoxyacetic acid
• Synonyms: (2,4-di-tert-butylphenoxy)acetic acid; 2-[2,4-Di(tert-butyl)phenoxy]acetic acid

Database IDs

• CAS Number: 18327-79-2
• MDL Number: MFCD00514873
• PubChem SID: 160985073
• PubChem CID: 794760

CALCULATED PROPERTIES

• Acid pKa: 4.340311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1967587
• LogD (pH = 7.4): 1.4503891
• Log P: 4.3836703
• Molar Refractivity: 75.9376 cm^3
• Polarizability: 29.769388 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 5.002

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%