2-methylhept-6-en-3-yn-2-ol

• ChemBase ID: 142482
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: CC(C)(C#CCC=C)O
• Canonical SMILES: C=CCC#CC(O)(C)C
• InChI: InChI=1S/C8H12O/c1-4-5-6-7-8(2,3)9/h4,9H,1,5H2,2-3H3
• InChIKey: OCIGNFUSKHCDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhept-6-en-3-yn-2-ol
• IUPAC Traditional name: 2-methylhept-6-en-3-yn-2-ol
• Synonyms: 2-Methyl-6-hepten-3-yn-2-ol; 2-甲基-6-庚烯-3-炔-2-醇

Database IDs

• CAS Number: 27068-29-7
• MDL Number: MFCD15143650
• PubChem SID: 162236711
• PubChem CID: 12228205

CALCULATED PROPERTIES

• Acid pKa: 15.281101
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.828237
• LogD (pH = 7.4): 1.828237
• Log P: 1.828237
• Molar Refractivity: 39.6454 cm^3
• Polarizability: 14.751699 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.880 g/mL at 25 °C
• Refractive Index: n20/D 1.461

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H12O

DETAILS

Sigma Aldrich - 708534

Packaging
1, 5 g in glass bottle