4-ethyl-4-formylhexanenitrile

• ChemBase ID: 278792
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: N#CCCC(C=O)(CC)CC
• Canonical SMILES: CCC(C=O)(CCC#N)CC
• InChI: InChI=1S/C9H15NO/c1-3-9(4-2,8-11)6-5-7-10/h8H,3-6H2,1-2H3
• InChIKey: AMUXIQHQXOKMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-4-formylhexanenitrile
• IUPAC Traditional name: 4-ethyl-4-formylhexanenitrile
• Synonyms: 4-ethyl-4-formylhexanenitrile; 4-Ethyl-4-formylhexanenitrile; 4-Cyano-2,2-diethylbutyraldehyde; 4-氰基-2,2-二乙基丁醛

Database IDs

• CAS Number: 2938-69-4
• EC Number: 220-923-4
• MDL Number: MFCD00047654
• PubChem SID: 164334702
• PubChem CID: 76248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9335562
• LogD (pH = 7.4): 1.9335562
• Log P: 1.9335562
• Molar Refractivity: 44.4694 cm^3
• Polarizability: 17.21944 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-99°C
• Hydrophobicity(logP): 1.677

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%