1-oxaspiro[2.5]octane

• ChemBase ID: 255762
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: O1C2(C1)CCCCC2
• Canonical SMILES: C1CCC2(CC1)CO2
• InChI: InChI=1S/C7H12O/c1-2-4-7(5-3-1)6-8-7/h1-6H2
• InChIKey: VUEWYZJJYGPJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxaspiro[2.5]octane
• IUPAC Traditional name: 1-oxaspiro[2.5]octane
• Synonyms: 1-oxaspiro[2.5]octane

Database IDs

• CAS Number: 185-70-6
• MDL Number: MFCD00022348
• PubChem SID: 164311672
• PubChem CID: 9100

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6760638
• LogD (pH = 7.4): 1.6760638
• Log P: 1.6760638
• Molar Refractivity: 31.9473 cm^3
• Polarizability: 12.855577 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.719

Product Information

• Purity: 95%