2-(2-methylpropoxy)propanoic acid

• ChemBase ID: 257425
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(=O)(C(OCC(C)C)C)O
• Canonical SMILES: CC(C(=O)O)OCC(C)C
• InChI: InChI=1S/C7H14O3/c1-5(2)4-10-6(3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)
• InChIKey: LHFQXDKXNOGPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09929435
• PubChem SID: 164313335
• PubChem CID: 22112710

CALCULATED PROPERTIES

• Acid pKa: 4.349063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2368315
• LogD (pH = 7.4): -1.5111362
• Log P: 1.4156002
• Molar Refractivity: 37.3352 cm^3
• Polarizability: 14.867777 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.595

Product Information

• Purity: 95%