2-(oxolan-2-ylmethoxy)propanoic acid

• ChemBase ID: 264696
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(=O)(C(OCC1OCCC1)C)O
• Canonical SMILES: OC(=O)C(OCC1CCCO1)C
• InChI: InChI=1S/C8H14O4/c1-6(8(9)10)12-5-7-3-2-4-11-7/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: BNCXIKWGIAISFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethoxy)propanoic acid
• IUPAC Traditional name: 2-(oxolan-2-ylmethoxy)propanoic acid
• Synonyms: 2-(oxolan-2-ylmethoxy)propanoic acid

Database IDs

• MDL Number: MFCD09930520
• PubChem SID: 164320606
• PubChem CID: 24692206

CALCULATED PROPERTIES

• Acid pKa: 3.9703858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.948048
• LogD (pH = 7.4): -2.585923
• Log P: 0.589886
• Molar Refractivity: 41.8457 cm^3
• Polarizability: 16.729769 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.561

Product Information

• Purity: 95%