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

• ChemBase ID: 25683
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(OC(C(=O)O)C)c(ccc(c1)C)C(C)C
• Canonical SMILES: OC(=O)C(Oc1cc(C)ccc1C(C)C)C
• InChI: InChI=1S/C13H18O3/c1-8(2)11-6-5-9(3)7-12(11)16-10(4)13(14)15/h5-8,10H,1-4H3,(H,14,15)
• InChIKey: MLHQFMJKIPOZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 159302-03-1
• MDL Number: MFCD03422230
• PubChem SID: 160988990
• PubChem CID: 3867163

CALCULATED PROPERTIES

• Acid pKa: 4.1780095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2812333
• LogD (pH = 7.4): 0.57245445
• Log P: 3.6207526
• Molar Refractivity: 62.3317 cm^3
• Polarizability: 24.250814 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 3.405

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%