2-cyclobutoxyacetic acid

• ChemBase ID: 65924
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: O(CC(=O)O)C1CCC1
• Canonical SMILES: OC(=O)COC1CCC1
• InChI: InChI=1S/C6H10O3/c7-6(8)4-9-5-2-1-3-5/h5H,1-4H2,(H,7,8)
• InChIKey: KEOSJDSSBULZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutoxyacetic acid
• IUPAC Traditional name: cyclobutoxyacetic acid
• Synonyms: 2-Cyclobutoxyacetic acid

Database IDs

• CAS Number: 189956-41-0
• MDL Number: MFCD16684218
• PubChem SID: 162031663
• PubChem CID: 22114253

CALCULATED PROPERTIES

• Acid pKa: 4.0286884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9692927
• LogD (pH = 7.4): -2.6297185
• Log P: 0.5126659
• Molar Refractivity: 30.9093 cm^3
• Polarizability: 12.337922 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%