(but-3-yn-1-yl)cyclohexane

• ChemBase ID: 801000
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: C1(CCCCC1)CCC#C
• Canonical SMILES: C#CCCC1CCCCC1
• InChI: InChI=1S/C10H16/c1-2-3-7-10-8-5-4-6-9-10/h1,10H,3-9H2
• InChIKey: BDGRISORDYVXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (but-3-yn-1-yl)cyclohexane
• IUPAC Traditional name: but-3-yn-1-ylcyclohexane
• Synonyms: But-3-ynyl-cyclohexane

Database IDs

• CAS Number: 141345-08-6

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4809823
• LogD (pH = 7.4): 3.4809823
• Log P: 3.4809823
• Molar Refractivity: 44.4192 cm^3
• Polarizability: 17.36096 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%