hex-3-yn-2-ol

• ChemBase ID: 106769
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CCC#CC(C)O
• Canonical SMILES: CCC#CC(O)C
• InChI: InChI=1S/C6H10O/c1-3-4-5-6(2)7/h6-7H,3H2,1-2H3
• InChIKey: IFCAMPHNVKBSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-3-yn-2-ol
• IUPAC Traditional name: 3-hexyn-2-ol
• Synonyms: 3-HEXYN-2-OL; 1-Butynyl methyl carbinol; 3-Hexyn-2-ol; 3-己炔-2-醇

Database IDs

• CAS Number: 109-50-2
• EC Number: 203-676-7
• MDL Number: MFCD00041586
• Beilstein Number: 1739390
• PubChem SID: 24885034; 162094551
• PubChem CID: 7990

CALCULATED PROPERTIES

• Acid pKa: 14.384577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4070798
• LogD (pH = 7.4): 1.4070797
• Log P: 1.4070798
• Molar Refractivity: 30.3621 cm^3
• Polarizability: 11.301622 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80°C/60mm
• Flash Point: 127.4 °F; 53 °C; 54°C(129°F)
• Density: 0.909 g/mL at 25 °C; 0.91
• Refractive Index: 1.4460; n20/D 1.447

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-50
• Safety Statements: 61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H400
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

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

DETAILS

MP Biomedicals - 05201366

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 669296

Packaging
5, 25 g in glass bottle