2,6-dioxaspiro[3.3]heptane

• ChemBase ID: 61793
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C1OCC21COC2
• Canonical SMILES: O1CC2(C1)COC2
• InChI: InChI=1S/C5H8O2/c1-5(2-6-1)3-7-4-5/h1-4H2
• InChIKey: XQLZHIBLSSHZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dioxaspiro[3.3]heptane
• IUPAC Traditional name: 2,6-dioxaspiro[3.3]heptane
• Synonyms: 2,6-Dioxaspiro[3.3]heptane

Database IDs

• CAS Number: 174-79-8
• MDL Number: MFCD01730191
• PubChem SID: 162027532
• PubChem CID: 9089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.41517937
• LogD (pH = 7.4): -0.41517937
• Log P: -0.41517937
• Molar Refractivity: 24.7075 cm^3
• Polarizability: 9.90221 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%