2-(oxetan-3-yl)acetic acid

• ChemBase ID: 61773
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C(=O)(CC1COC1)O
• Canonical SMILES: OC(=O)CC1COC1
• InChI: InChI=1S/C5H8O3/c6-5(7)1-4-2-8-3-4/h4H,1-3H2,(H,6,7)
• InChIKey: FSJPCGQVHNWRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxetan-3-yl)acetic acid
• IUPAC Traditional name: oxetan-3-ylacetic acid
• Synonyms: 2-(Oxetan-3-yl)acetic acid

Database IDs

• CAS Number: 1310381-54-4
• MDL Number: MFCD19442256
• PubChem SID: 162027514
• PubChem CID: 54758977

CALCULATED PROPERTIES

• Acid pKa: 4.276217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6302018
• LogD (pH = 7.4): -3.3635454
• Log P: -0.3833653
• Molar Refractivity: 26.5917 cm^3
• Polarizability: 10.524128 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%