3-(2-methylpropoxy)propanoic acid

• ChemBase ID: 257688
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(=O)(CCOCC(C)C)O
• Canonical SMILES: CC(COCCC(=O)O)C
• InChI: InChI=1S/C7H14O3/c1-6(2)5-10-4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: QMMGWVCCHWHWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropoxy)propanoic acid
• IUPAC Traditional name: 3-(2-methylpropoxy)propanoic acid
• Synonyms: 3-isobutoxypropanoic acid

Database IDs

• MDL Number: MFCD09950088
• PubChem SID: 164313598
• PubChem CID: 15033462

CALCULATED PROPERTIES

• Acid pKa: 4.769222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2797213
• LogD (pH = 7.4): -1.4963009
• Log P: 1.0838487
• Molar Refractivity: 37.5407 cm^3
• Polarizability: 14.867777 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.132

Product Information

• Purity: 95%