4-(2,3,5-trimethylphenoxy)butanoic acid

• ChemBase ID: 271721
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(c(c(cc(c1)C)C)C)OCCCC(=O)O
• Canonical SMILES: OC(=O)CCCOc1cc(C)cc(c1C)C
• InChI: InChI=1S/C13H18O3/c1-9-7-10(2)11(3)12(8-9)16-6-4-5-13(14)15/h7-8H,4-6H2,1-3H3,(H,14,15)
• InChIKey: YFZBCHZZTFQGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,5-trimethylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(2,3,5-trimethylphenoxy)butanoic acid
• Synonyms: 4-(2,3,5-trimethylphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD09705675
• PubChem SID: 164327631
• PubChem CID: 14492659

CALCULATED PROPERTIES

• Acid pKa: 4.6971383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4939468
• LogD (pH = 7.4): 0.7161212
• Log P: 3.3594959
• Molar Refractivity: 63.1838 cm^3
• Polarizability: 24.176613 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.485

Product Information

• Purity: 95%