2-(4-tert-butylphenoxy)propanoic acid

• ChemBase ID: 21770
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(=O)(C(Oc1ccc(C(C)(C)C)cc1)C)O
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H18O3/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)
• InChIKey: DMJZZNRMJJGRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)propanoic acid
• Synonyms: 2-(4-tert-butylphenoxy)propanoic acid; 2-[4-(tert-Butyl)phenoxy]propanoic acid

Database IDs

• CAS Number: 6941-12-4
• MDL Number: MFCD00152318
• PubChem SID: 160985077
• PubChem CID: 246868

CALCULATED PROPERTIES

• Acid pKa: 4.1190047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.01176
• LogD (pH = 7.4): 0.32048208
• Log P: 3.4073784
• Molar Refractivity: 61.7656 cm^3
• Polarizability: 24.325212 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.705

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%