2-[5-methyl-2-(propan-2-yl)phenoxy]acetic acid

• ChemBase ID: 21707
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(ccc(c1)C)C(C)C)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C12H16O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
• InChIKey: MURZAHIYMVFXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(propan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: 2-isopropyl-5-methylphenoxyacetic acid
• Synonyms: (2-isopropyl-5-methylphenoxy)acetic acid; 2-(2-Isopropyl-5-methylphenoxy)acetic acid; (2-Isopropyl-5-methyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 5333-40-4
• MDL Number: MFCD00021757
• PubChem SID: 160985014
• PubChem CID: 220116

CALCULATED PROPERTIES

• Acid pKa: 4.1609354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6962647
• LogD (pH = 7.4): -0.007663879
• Log P: 3.0519884
• Molar Refractivity: 57.8378 cm^3
• Polarizability: 22.41214 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.876

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%