hex-5-en-2-yn-1-ol

• ChemBase ID: 142696
• Molecular Formular: C6H8O
• Molecular Mass: 96.12712
• Monoisotopic Mass: 96.05751488
• SMILES: C=CCC#CCO
• Canonical SMILES: OCC#CCC=C
• InChI: InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2,7H,1,3,6H2
• InChIKey: KSOMTIQGBYHOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-en-2-yn-1-ol
• IUPAC Traditional name: hex-5-en-2-yn-1-ol
• Synonyms: 5-Hexen-2-yn-1-ol; 5-己烯-2-炔基-1-醇

Database IDs

• CAS Number: 2749-86-2
• MDL Number: MFCD00219015
• PubChem SID: 162236922
• PubChem CID: 10034581

CALCULATED PROPERTIES

• Acid pKa: 13.605329
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1310854
• LogD (pH = 7.4): 1.1310852
• Log P: 1.1310854
• Molar Refractivity: 30.5884 cm^3
• Polarizability: 11.062159 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C
• Density: 0.926 g/mL at 25 °C
• Refractive Index: n20/D 1.478

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H8O

DETAILS

Sigma Aldrich - 707708

Packaging
1, 5 g in glass bottle