1-(cyanooxy)heptan-1-one

• ChemBase ID: 112707
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: CCCCCCC(=O)OC#N
• Canonical SMILES: CCCCCCC(=O)OC#N
• InChI: InChI=1S/C8H13NO2/c1-2-3-4-5-6-8(10)11-7-9/h2-6H2,1H3
• InChIKey: CPXVYGAAVCETDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyanooxy)heptan-1-one
• IUPAC Traditional name: 1-(cyanooxy)heptan-1-one
• Synonyms: AMYL CYANO ACETATE

Database IDs

• CAS Number: 17686-39-4
• PubChem SID: 162097635
• PubChem CID: 25021256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3818753
• LogD (pH = 7.4): 2.3818753
• Log P: 2.3818753
• Molar Refractivity: 41.4026 cm^3
• Polarizability: 16.09388 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05225437

MP Biomedicals Rare Chemical collection