3-[(4-methylpentan-2-yl)oxy]propanoic acid

• ChemBase ID: 236593
• Molecular Formular: C9H18O3
• Molecular Mass: 174.23742
• Monoisotopic Mass: 174.12559444
• SMILES: C(=O)(CCOC(CC(C)C)C)O
• Canonical SMILES: CC(CC(OCCC(=O)O)C)C
• InChI: InChI=1S/C9H18O3/c1-7(2)6-8(3)12-5-4-9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)
• InChIKey: XKZLUSUYTUQNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpentan-2-yl)oxy]propanoic acid
• IUPAC Traditional name: 3-[(4-methylpentan-2-yl)oxy]propanoic acid
• Synonyms: 3-[(4-methylpentan-2-yl)oxy]propanoic acid

Database IDs

• MDL Number: MFCD09951157
• PubChem SID: 164292503
• PubChem CID: 24711291

CALCULATED PROPERTIES

• Acid pKa: 4.9032197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1727939
• LogD (pH = 7.4): -0.59260255
• Log P: 1.8670386
• Molar Refractivity: 46.6375 cm^3
• Polarizability: 18.529324 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.97

Product Information

• Purity: 95%