4-(prop-2-yn-1-yloxy)but-1-yne

• ChemBase ID: 61600
• Molecular Formular: C7H8O
• Molecular Mass: 108.13782
• Monoisotopic Mass: 108.05751488
• SMILES: C#CCCOCC#C
• Canonical SMILES: C#CCOCCC#C
• InChI: InChI=1S/C7H8O/c1-3-5-7-8-6-4-2/h1-2H,5-7H2
• InChIKey: GJZAKRZEYYCBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-yn-1-yloxy)but-1-yne
• IUPAC Traditional name: 4-(prop-2-yn-1-yloxy)but-1-yne
• Synonyms: 4-(Prop-2-yn-1-yloxy)but-1-yne

Database IDs

• CAS Number: 75405-46-8
• MDL Number: MFCD19982828
• PubChem SID: 162027341
• PubChem CID: 11040645

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8693767
• LogD (pH = 7.4): 0.8693767
• Log P: 0.8693767
• Molar Refractivity: 32.9279 cm^3
• Polarizability: 12.118727 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: >95%