2-(2,3,6-trimethylphenoxy)acetic acid

• ChemBase ID: 311812
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C11H14O3/c1-7-4-5-8(2)11(9(7)3)14-6-10(12)13/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: YINBWASSUBWPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,6-trimethylphenoxy)acetic acid
• IUPAC Traditional name: 2,3,6-trimethylphenoxyacetic acid
• Synonyms: (2,3,6-trimethylphenoxy)acetic acid

Database IDs

• CAS Number: 104295-97-8
• MDL Number: MFCD02269286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4759626
• LogD (pH = 7.4): -0.22731435
• Log P: 2.833822
• Molar Refractivity: 53.7294 cm^3
• Polarizability: 20.50137 Å^3
• Polar Surface Area: 46.53 Å^2