hex-4-yn-3-ol

• ChemBase ID: 106781
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CCC(O)C#CC
• Canonical SMILES: CCC(C#CC)O
• InChI: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h6-7H,4H2,1-2H3
• InChIKey: KARLLBDFLHNKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-4-yn-3-ol
• IUPAC Traditional name: hex-4-yn-3-ol
• Synonyms: Ethyl 1-propynyl carbinol; 4-HEXYN-3-OL; 4-Hexyn-3-ol; 4-己炔-3-醇

Database IDs

• CAS Number: 20739-59-7
• MDL Number: MFCD00041591
• Beilstein Number: 1739392
• PubChem SID: 162092988; 24885036
• PubChem CID: 140751

CALCULATED PROPERTIES

• Acid pKa: 15.056803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4850335
• LogD (pH = 7.4): 1.4850335
• Log P: 1.4850335
• Molar Refractivity: 30.2851 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: 94-95°C/105mm
• Flash Point: 127.4 °F; 53 °C
• Density: 0.888 g/mL at 25 °C; 0.894
• Refractive Index: 1.4500; n20/D 1.451

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-22-50/53
• Safety Statements: 60-61
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H302-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: 95%; 97%
• Empirical Formula (Hill Notation): C6H10O

DETAILS

MP Biomedicals - 05201398

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 669318

Packaging
1, 10 g in glass bottle