3-(oxolan-2-ylmethoxy)propanoic acid

• ChemBase ID: 257755
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(=O)(CCOCC1OCCC1)O
• Canonical SMILES: OC(=O)CCOCC1CCCO1
• InChI: InChI=1S/C8H14O4/c9-8(10)3-5-11-6-7-2-1-4-12-7/h7H,1-6H2,(H,9,10)
• InChIKey: DTSDORJAPMCDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-ylmethoxy)propanoic acid
• IUPAC Traditional name: 3-(oxolan-2-ylmethoxy)propanoic acid
• Synonyms: 3-(tetrahydrofuran-2-ylmethoxy)propanoic acid

Database IDs

• MDL Number: MFCD09944471
• PubChem SID: 164313665
• PubChem CID: 24705101

CALCULATED PROPERTIES

• Acid pKa: 4.390572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88215446
• LogD (pH = 7.4): -2.637118
• Log P: 0.2581345
• Molar Refractivity: 42.0512 cm^3
• Polarizability: 16.729769 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.318

Product Information

• Purity: 95%