prop-1-yn-1-ylcyclopropane

• ChemBase ID: 59419
• Molecular Formular: C6H8
• Molecular Mass: 80.12772
• Monoisotopic Mass: 80.06260026
• SMILES: C(#CC)C1CC1
• Canonical SMILES: CC#CC1CC1
• InChI: InChI=1S/C6H8/c1-2-3-6-4-5-6/h6H,4-5H2,1H3
• InChIKey: LIWWTIQFDBDUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-1-yn-1-ylcyclopropane
• IUPAC Traditional name: prop-1-yn-1-ylcyclopropane
• Synonyms: Prop-1-yn-1-ylcyclopropane

Database IDs

• MDL Number: MFCD18064640
• PubChem SID: 162064182
• PubChem CID: 11240424

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.094569
• LogD (pH = 7.4): 2.094569
• Log P: 2.094569
• Molar Refractivity: 26.915 cm^3
• Polarizability: 9.973152 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false