3-[(2-ethylhexyl)oxy]propanenitrile

• ChemBase ID: 112545
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: CCCCC(CC)COCCC#N
• Canonical SMILES: CCCCC(COCCC#N)CC
• InChI: InChI=1S/C11H21NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-7,9-10H2,1-2H3
• InChIKey: HXBFULVLSKAGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethylhexyl)oxy]propanenitrile
• IUPAC Traditional name: 3-[(2-ethylhexyl)oxy]propanenitrile
• Synonyms: β(2-ETHYL HEXOXY)PROPIONITRILE

Database IDs

• CAS Number: 10213-75-9
• PubChem SID: 162097547
• PubChem CID: 25053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.920072
• LogD (pH = 7.4): 2.920072
• Log P: 2.920072
• Molar Refractivity: 54.924 cm^3
• Polarizability: 21.52436 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224573

MP Biomedicals Rare Chemical collection