1,5-dioxa-9-azaspiro[5.5]undecane

• ChemBase ID: 91304
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1CCC2(CC1)OCCCO2
• Canonical SMILES: N1CCC2(CC1)OCCCO2
• InChI: InChI=1S/C8H15NO2/c1-6-10-8(11-7-1)2-4-9-5-3-8/h9H,1-7H2
• InChIKey: ZQGLEEFGEZLSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dioxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 1,5-dioxa-9-azaspiro[5.5]undecane
• Synonyms: 4-Piperidone propylene ketal; 1,5-Dioxa-9-azaspiro[5.5]undecane 98%

Database IDs

• CAS Number: 180-94-9
• MDL Number: MFCD00040749
• PubChem SID: 162078008
• PubChem CID: 2737216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6645494
• LogD (pH = 7.4): -1.713249
• Log P: 0.5308716
• Molar Refractivity: 41.4566 cm^3
• Polarizability: 16.927067 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-67°C

Safety Information

• Storage Warning: Irritant