2-(butan-2-yloxy)acetic acid

• ChemBase ID: 242170
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(COC(CC)C)O
• Canonical SMILES: CC(OCC(=O)O)CC
• InChI: InChI=1S/C6H12O3/c1-3-5(2)9-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: IKUWHVIKVZSENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yloxy)acetic acid
• IUPAC Traditional name: sec-butoxyacetic acid
• Synonyms: 2-(butan-2-yloxy)acetic acid

Database IDs

• MDL Number: MFCD16153807
• PubChem SID: 164298080
• PubChem CID: 14501737

CALCULATED PROPERTIES

• Acid pKa: 4.303332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32298705
• LogD (pH = 7.4): -2.0621269
• Log P: 0.8984381
• Molar Refractivity: 32.7885 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.976

Product Information

• Purity: 95%