pent-3-en-1-yne

• ChemBase ID: 176275
• Molecular Formular: C5H6
• Molecular Mass: 66.10114
• Monoisotopic Mass: 66.04695019
• SMILES: C(#C)/C=C/C
• Canonical SMILES: C/C=C/C#C
• InChI: InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3
• InChIKey: XAJOPMVSQIBJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-3-en-1-yne
• IUPAC Traditional name: pent-3-en-1-yne
• Synonyms: 2-Penten-4-yne; Propenylacetylene; 3-Penten-1-yne (Mixture of cis/trans)

Database IDs

• CAS Number: 2206-23-7
• PubChem SID: 164232185
• PubChem CID: 638083

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5174928
• LogD (pH = 7.4): 1.5174928
• Log P: 1.5174928
• Molar Refractivity: 24.3854 cm^3
• Polarizability: 8.6436 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P227430

3-Penten-1-yne is used in the preparation of aliphatic and terminal alkynes.