2-[(2-methylcyclohexyl)oxy]acetonitrile

• ChemBase ID: 263681
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: N#CCOC1C(C)CCCC1
• Canonical SMILES: N#CCOC1CCCCC1C
• InChI: InChI=1S/C9H15NO/c1-8-4-2-3-5-9(8)11-7-6-10/h8-9H,2-5,7H2,1H3
• InChIKey: NNCVZFUKMFMOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylcyclohexyl)oxy]acetonitrile
• IUPAC Traditional name: 2-[(2-methylcyclohexyl)oxy]acetonitrile
• Synonyms: 2-[(2-methylcyclohexyl)oxy]acetonitrile

Database IDs

• MDL Number: MFCD09949498
• PubChem SID: 164319591
• PubChem CID: 24709780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8247249
• LogD (pH = 7.4): 1.8247249
• Log P: 1.8247249
• Molar Refractivity: 43.5622 cm^3
• Polarizability: 17.110949 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%