6-(4-hydroxyphenyl)hexanoic acid

• ChemBase ID: 171071
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1c(ccc(c1)CCCCCC(=O)O)O
• Canonical SMILES: OC(=O)CCCCCc1ccc(cc1)O
• InChI: InChI=1S/C12H16O3/c13-11-8-6-10(7-9-11)4-2-1-3-5-12(14)15/h6-9,13H,1-5H2,(H,14,15)
• InChIKey: DQTMUMLMQOJHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-hydroxyphenyl)hexanoic acid
• IUPAC Traditional name: 6-(4-hydroxyphenyl)hexanoic acid
• Synonyms: 4-Hydroxy-benzenehexanoic Acid; NSC 61820; 6-(4-Hydroxyphenyl)hexanoic Acid

Database IDs

• CAS Number: 6952-35-8
• MDL Number: MFCD03425581
• PubChem SID: 164226981
• PubChem CID: 247362

CALCULATED PROPERTIES

• Acid pKa: 4.660249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.188169
• LogD (pH = 7.4): 0.40994173
• Log P: 3.0857034
• Molar Refractivity: 57.7505 cm^3
• Polarizability: 22.417482 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C; 99-102°C
• Hydrophobicity(logP): 2.673

Product Information

• Purity: 95%