1,4-dioxaspiro[4.5]decane-8-carbonitrile

• ChemBase ID: 68909
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: O1CCOC21CCC(CC2)C#N
• Canonical SMILES: N#CC1CCC2(CC1)OCCO2
• InChI: InChI=1S/C9H13NO2/c10-7-8-1-3-9(4-2-8)11-5-6-12-9/h8H,1-6H2
• InChIKey: WZWQNWWFCHNJON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxaspiro[4.5]decane-8-carbonitrile
• IUPAC Traditional name: 1,4-dioxaspiro[4.5]decane-8-carbonitrile
• Synonyms: 1,4-Dioxaspiro[4.5]decane-8-carbonitrile

Database IDs

• CAS Number: 69947-09-7
• MDL Number: MFCD09037879
• PubChem SID: 162034639
• PubChem CID: 11116433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0290279
• LogD (pH = 7.4): 1.0290279
• Log P: 1.0290279
• Molar Refractivity: 43.7162 cm^3
• Polarizability: 17.105152 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%