2-(2,4,6-trimethylphenoxy)acetic acid

• ChemBase ID: 231511
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(cc(cc1C)C)C)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(C)cc(cc1C)C
• InChI: InChI=1S/C11H14O3/c1-7-4-8(2)11(9(3)5-7)14-6-10(12)13/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: TVYZUFZJRKBXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trimethylphenoxy)acetic acid
• IUPAC Traditional name: 2,4,6-trimethylphenoxyacetic acid
• Synonyms: (2,4,6-Trimethyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 13333-81-8
• MDL Number: MFCD00224887
• PubChem SID: 164287421
• PubChem CID: 853573

CALCULATED PROPERTIES

• Acid pKa: 4.1565337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4739166
• LogD (pH = 7.4): -0.22873332
• Log P: 2.833822
• Molar Refractivity: 53.7294 cm^3
• Polarizability: 20.50122 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.847

Product Information

• Purity: 95%