2-{1,4-dioxaspiro[4.5]decan-8-yl}acetonitrile

• ChemBase ID: 797740
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: C(C#N)C1CCC2(OCCO2)CC1
• Canonical SMILES: N#CCC1CCC2(CC1)OCCO2
• InChI: InChI=1S/C10H15NO2/c11-6-3-9-1-4-10(5-2-9)12-7-8-13-10/h9H,1-5,7-8H2
• InChIKey: BLIRGGYUBXDIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dioxaspiro[4.5]decan-8-yl}acetonitrile
• IUPAC Traditional name: 2-{1,4-dioxaspiro[4.5]decan-8-yl}acetonitrile
• Synonyms: (1,4-Dioxa-spiro[4.5]dec-8-yl)-acetonitrile

Database IDs

• CAS Number: 124499-37-2; 171361-56-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2176294
• LogD (pH = 7.4): 1.2176294
• Log P: 1.2176294
• Molar Refractivity: 48.2913 cm^3
• Polarizability: 18.937616 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%