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

• ChemBase ID: 18885
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(cc(ccc1C)C(C)C)OCC(=O)O
• Canonical SMILES: CC(c1ccc(c(c1)OCC(=O)O)C)C
• InChI: InChI=1S/C12H16O3/c1-8(2)10-5-4-9(3)11(6-10)15-7-12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
• InChIKey: OWRFHSFWUCJFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19728-20-2
• MDL Number: MFCD01365737
• PubChem SID: 160982192
• PubChem CID: 776235

CALCULATED PROPERTIES

• Acid pKa: 4.160308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6956687
• LogD (pH = 7.4): -0.008078357
• Log P: 3.0519884
• Molar Refractivity: 57.8378 cm^3
• Polarizability: 22.412092 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 3.276

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%