3,3-dimethoxyoxetane

• ChemBase ID: 61768
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: C1C(CO1)(OC)OC
• Canonical SMILES: COC1(OC)COC1
• InChI: InChI=1S/C5H10O3/c1-6-5(7-2)3-8-4-5/h3-4H2,1-2H3
• InChIKey: OXBBCZDEGXLJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethoxyoxetane
• IUPAC Traditional name: 3,3-dimethoxyoxetane
• Synonyms: 3,3-Dimethoxyoxetane

Database IDs

• MDL Number: MFCD12545828
• PubChem SID: 162027509
• PubChem CID: 15947203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4192585
• LogD (pH = 7.4): 0.4192585
• Log P: 0.4192585
• Molar Refractivity: 27.9757 cm^3
• Polarizability: 11.3569 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%