1-phenylhex-1-yn-3-ol

• ChemBase ID: 112839
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: CCCC(O)C#Cc1ccccc1
• Canonical SMILES: CCCC(C#Cc1ccccc1)O
• InChI: InChI=1S/C12H14O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6H2,1H3
• InChIKey: HGUIQUVFOYTZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylhex-1-yn-3-ol
• IUPAC Traditional name: 1-phenylhex-1-yn-3-ol
• Synonyms: 1-PHENYL-1-HEXYNE-3-OL; 1-Phenyl-1-hexin-3-ol; 1-Phenyl-1-hexyn-3-ol; 1-苯基-1-己炔-3-醇

Database IDs

• CAS Number: 1817-51-2
• MDL Number: MFCD00046687
• PubChem SID: 24885031; 162097824
• PubChem CID: 582987

CALCULATED PROPERTIES

• Acid pKa: 13.540925
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0634062
• LogD (pH = 7.4): 3.0634058
• Log P: 3.0634062
• Molar Refractivity: 52.0496 cm^3
• Polarizability: 20.914225 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F; 110°C(230°F)
• Density: 0.949; 0.949 g/mL at 25 °C
• Refractive Index: 1.549; n20/D 1.549

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14O

DETAILS

MP Biomedicals - 05226089

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 669245

Packaging
1, 5 g in glass bottle