1-cyanocyclopentyl acetate

• ChemBase ID: 131102
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: CC(=O)OC1(CCCC1)C#N
• Canonical SMILES: N#CC1(CCCC1)OC(=O)C
• InChI: InChI=1S/C8H11NO2/c1-7(10)11-8(6-9)4-2-3-5-8/h2-5H2,1H3
• InChIKey: AZKPIKSWYJXJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanocyclopentyl acetate
• IUPAC Traditional name: 1-cyanocyclopentyl acetate
• Synonyms: 1-Acetoxycyclopentanecarbonitrile; 乙酸1-氰基环戊酯; 1-乙酰氧基环戊烷甲腈

Database IDs

• CAS Number: 73825-69-1
• MDL Number: MFCD00019280
• PubChem SID: 162225380
• PubChem CID: 3056670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0413295
• LogD (pH = 7.4): 1.0413295
• Log P: 1.0413295
• Molar Refractivity: 38.9297 cm^3
• Polarizability: 15.379294 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GY2476000
• German water hazard class: 3
• Storage Temperature: 2-8°C