3-(propan-2-yloxy)propanoic acid

• ChemBase ID: 256067
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(CCOC(C)C)O
• Canonical SMILES: CC(OCCC(=O)O)C
• InChI: InChI=1S/C6H12O3/c1-5(2)9-4-3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: DVNBASXKSCNLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)propanoic acid
• IUPAC Traditional name: 3-isopropoxypropanoic acid
• Synonyms: 3-isopropoxypropanoic acid

Database IDs

• MDL Number: MFCD09931386
• PubChem SID: 164311977
• PubChem CID: 15033461

CALCULATED PROPERTIES

• Acid pKa: 4.678143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26904383
• LogD (pH = 7.4): -2.046893
• Log P: 0.61292845
• Molar Refractivity: 32.9639 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): 0.513

Product Information

• Purity: 95%