6-[2-(prop-2-yn-1-yloxy)phenyl]hexanoic acid

• ChemBase ID: 155734
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: C#CCOc1ccccc1CCCCCC(=O)O
• Canonical SMILES: C#CCOc1ccccc1CCCCCC(=O)O
• InChI: InChI=1S/C15H18O3/c1-2-12-18-14-10-7-6-9-13(14)8-4-3-5-11-15(16)17/h1,6-7,9-10H,3-5,8,11-12H2,(H,16,17)
• InChIKey: CUNYTKVXYZYERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(prop-2-yn-1-yloxy)phenyl]hexanoic acid
• IUPAC Traditional name: 6-[2-(prop-2-yn-1-yloxy)phenyl]hexanoic acid
• Synonyms: PPOH; 6-(2-Propargyloxyphenyl)hexanoic acid

Database IDs

• CAS Number: 206052-01-9
• MDL Number: MFCD03453622
• PubChem SID: 162249872
• PubChem CID: 53741002

CALCULATED PROPERTIES

• Acid pKa: 4.319146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2530358
• LogD (pH = 7.4): 0.5107092
• Log P: 3.4596806
• Molar Refractivity: 69.813 cm^3
• Polarizability: 26.913277 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C15H18O3

DETAILS

Sigma Aldrich - P9114

Biochem/physiol Actions
Selective inhibitor of epoxygenation catalyzed by CYP450 isozymes.