(2E)-pent-2-en-4-yn-1-ol

• ChemBase ID: 302183
• Molecular Formular: C5H6O
• Molecular Mass: 82.10054
• Monoisotopic Mass: 82.04186481
• SMILES: C#C/C=C/CO
• Canonical SMILES: OC/C=C/C#C
• InChI: InChI=1S/C5H6O/c1-2-3-4-5-6/h1,3-4,6H,5H2/b4-3+
• InChIKey: TWJDCTNDUKKEMU-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-pent-2-en-4-yn-1-ol
• IUPAC Traditional name: (2E)-pent-2-en-4-yn-1-ol
• Synonyms: 2-Penten-4-yn-1-ol; 2-戊烯-4-炔-1-醇

Database IDs

• CAS Number: 5557-88-0
• EC Number: 226-922-5
• MDL Number: MFCD00040916
• Beilstein Number: 1236364

CALCULATED PROPERTIES

• Acid pKa: 15.861844
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.23672165
• LogD (pH = 7.4): 0.23672165
• Log P: 0.23672165
• Molar Refractivity: 26.1601 cm^3
• Polarizability: 9.218627 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-69°C/19mm
• Flash Point: 68°C(154°F)
• Refractive Index: 1.4970

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: tech. 90%