2-methyl-2-(oxan-4-yl)propanoic acid

• ChemBase ID: 797727
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(C(C)(C1CCOCC1)C)O
• Canonical SMILES: OC(=O)C(C1CCOCC1)(C)C
• InChI: InChI=1S/C9H16O3/c1-9(2,8(10)11)7-3-5-12-6-4-7/h7H,3-6H2,1-2H3,(H,10,11)
• InChIKey: WSSGLIOHZIVSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(oxan-4-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(oxan-4-yl)propanoic acid
• Synonyms: 2-Methyl-2-(tetrahydro-pyran-4-yl)-propionic acid

Database IDs

• CAS Number: 861444-92-0

CALCULATED PROPERTIES

• Acid pKa: 4.639812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56986916
• LogD (pH = 7.4): -1.2074542
• Log P: 1.4852622
• Molar Refractivity: 45.045 cm^3
• Polarizability: 17.81326 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%