methyl 2-(oxetan-3-yl)acetate

• ChemBase ID: 63324
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: O1CC(CC(=O)OC)C1
• Canonical SMILES: COC(=O)CC1COC1
• InChI: InChI=1S/C6H10O3/c1-8-6(7)2-5-3-9-4-5/h5H,2-4H2,1H3
• InChIKey: CVAXOLXQNVHXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(oxetan-3-yl)acetate
• IUPAC Traditional name: methyl 2-(oxetan-3-yl)acetate
• Synonyms: Methyl 3-oxetane acetate

Database IDs

• CAS Number: 1217800-69-5
• MDL Number: MFCD18642557
• PubChem SID: 162029063
• PubChem CID: 55296082

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.23747125
• LogD (pH = 7.4): -0.23747125
• Log P: -0.23747125
• Molar Refractivity: 31.3608 cm^3
• Polarizability: 12.574146 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%