4-(tert-butoxy)butanenitrile

• ChemBase ID: 235955
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N#CCCCOC(C)(C)C
• Canonical SMILES: N#CCCCOC(C)(C)C
• InChI: InChI=1S/C8H15NO/c1-8(2,3)10-7-5-4-6-9/h4-5,7H2,1-3H3
• InChIKey: PQXITQQCRAFSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)butanenitrile
• IUPAC Traditional name: 4-(tert-butoxy)butanenitrile
• Synonyms: 4-(tert-butoxy)butanenitrile

Database IDs

• MDL Number: MFCD11196944
• PubChem SID: 164291865
• PubChem CID: 29001547

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.2401152
• LogD (pH = 7.4): 1.2401152
• Log P: 1.2401152
• Molar Refractivity: 41.3364 cm^3
• Polarizability: 15.997243 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%