3-(propan-2-yloxy)propanenitrile

• ChemBase ID: 32207
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N#CCCOC(C)C
• Canonical SMILES: CC(OCCC#N)C
• InChI: InChI=1S/C6H11NO/c1-6(2)8-5-3-4-7/h6H,3,5H2,1-2H3
• InChIKey: BMSYXLRQGIFLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)propanenitrile
• IUPAC Traditional name: 3-isopropoxypropanenitrile
• Synonyms: 3-(propan-2-yloxy)propanenitrile; 3-Isopropoxypropanenitrile; β-ISOPROPOXYPROPIONITRILE

Database IDs

• CAS Number: 110-47-4
• EC Number: 203-771-3
• MDL Number: MFCD00019866
• PubChem SID: 160995514
• PubChem CID: 66969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.67087734
• LogD (pH = 7.4): 0.67087734
• Log P: 0.67087734
• Molar Refractivity: 31.9432 cm^3
• Polarizability: 12.318524 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.365

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05204759

MP Biomedicals Rare Chemical collection