2-ethyloxane-4-carbonitrile

• ChemBase ID: 248354
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N#CC1CC(OCC1)CC
• Canonical SMILES: CCC1OCCC(C1)C#N
• InChI: InChI=1S/C8H13NO/c1-2-8-5-7(6-9)3-4-10-8/h7-8H,2-5H2,1H3
• InChIKey: WILBEQKCGGXSMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyloxane-4-carbonitrile
• IUPAC Traditional name: 2-ethyloxane-4-carbonitrile
• Synonyms: 2-ethyloxane-4-carbonitrile

Database IDs

• MDL Number: MFCD19651717
• PubChem SID: 164304264
• PubChem CID: 64099935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1947063
• LogD (pH = 7.4): 1.1947063
• Log P: 1.1947063
• Molar Refractivity: 39.3165 cm^3
• Polarizability: 15.271429 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.286

Product Information

• Purity: 95%