hex-2-yn-1-ol

• ChemBase ID: 106771
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CCCC#CCO
• Canonical SMILES: CCCC#CCO
• InChI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h7H,2-3,6H2,1H3
• InChIKey: BTDWSZJDLLLTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-2-yn-1-ol
• IUPAC Traditional name: hex-2-yn-1-ol
• Synonyms: 2-HEXYN-1-OL; Hex-2-yn-1-ol; 2-Hexyn-1-ol; 2-己炔-1-醇

Database IDs

• CAS Number: 764-60-3
• EC Number: 212-128-6
• MDL Number: MFCD00039540
• Beilstein Number: 1736274
• PubChem SID: 24882351; 162094533
• PubChem CID: 69818

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.552864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4350734
• LogD (pH = 7.4): 1.4350731
• Log P: 1.4350734
• Molar Refractivity: 30.5443 cm^3
• Polarizability: 11.301622 Å^3
• Polar Surface Area: 20.23 Å^2

PROPERTIES

Physical Property

• Boiling Point: 167°C; 66-67 °C/10 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C; 68°C(154°F)
• Density: 0.893 g/mL at 25 °C(lit.); 0.897
• Refractive Index: 1.4540; n20/D 1.4536(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• Safety Statements: 36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H10O

DETAILS

MP Biomedicals - 05201376

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 630829

Packaging
5 g in glass bottle