3-(2,3,5-trimethylphenoxy)propanoic acid

• ChemBase ID: 271888
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(c(cc(c1)C)C)C)OCCC(=O)O
• Canonical SMILES: OC(=O)CCOc1cc(C)cc(c1C)C
• InChI: InChI=1S/C12H16O3/c1-8-6-9(2)10(3)11(7-8)15-5-4-12(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)
• InChIKey: IYKHBSNWWZFYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,5-trimethylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(2,3,5-trimethylphenoxy)propanoic acid
• Synonyms: 3-(2,3,5-trimethylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09718099
• PubChem SID: 164327798
• PubChem CID: 12371397

CALCULATED PROPERTIES

• Acid pKa: 4.605141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1249073
• LogD (pH = 7.4): 0.34872073
• Log P: 3.0708349
• Molar Refractivity: 58.4288 cm^3
• Polarizability: 22.33813 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.057

Product Information

• Purity: 95%