2-methoxy-2-methylpropanoic acid

• ChemBase ID: 56271
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: O(C(C)(C)C(=O)O)C
• Canonical SMILES: COC(C(=O)O)(C)C
• InChI: InChI=1S/C5H10O3/c1-5(2,8-3)4(6)7/h1-3H3,(H,6,7)
• InChIKey: BKBZFJRHYSCZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-methylpropanoic acid
• IUPAC Traditional name: 2-methoxy-2-methylpropanoic acid
• Synonyms: 2-Methoxy-2-methylpropanoic acid

Database IDs

• CAS Number: 13836-62-9
• MDL Number: MFCD07787581
• PubChem SID: 162061034
• PubChem CID: 9855465

CALCULATED PROPERTIES

• Acid pKa: 4.096896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8126426
• LogD (pH = 7.4): -2.4968247
• Log P: 0.60406286
• Molar Refractivity: 28.3043 cm^3
• Polarizability: 11.2225 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.367

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%