hex-5-yn-3-ol

• ChemBase ID: 140771
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CCC(CC#C)O
• Canonical SMILES: CCC(CC#C)O
• InChI: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h1,6-7H,4-5H2,2H3
• InChIKey: AJYGRAORQSCNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-yn-3-ol
• IUPAC Traditional name: hex-5-yn-3-ol
• Synonyms: Ethyl propargyl carbinol; 1-Hexyn-4-ol; 4-Hydroxy-1-hexyne; 5-Hexyn-3-ol; 1-己炔-4-醇; 4-羟基-1-己炔; 5-己炔-3-醇

Database IDs

• CAS Number: 19780-84-8
• EC Number: 243-304-0
• MDL Number: MFCD00041593
• Beilstein Number: 1698904
• PubChem SID: 162235011
• PubChem CID: 89223

CALCULATED PROPERTIES

• Acid pKa: 17.715992
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.93726456
• LogD (pH = 7.4): 0.9372646
• Log P: 0.9372646
• Molar Refractivity: 29.5393 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: 58-59°C/25mm
• Flash Point: 109.4 °F; 43 °C; 43°C(109°F)
• Density: 0.886 g/mL at 25 °C; 0.903
• Refractive Index: 1.4430; n20/D 1.443

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-22-41
• Safety Statements: 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226; H226-H302-H318
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P280-P305 + P351 + P338
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C6H10O

DETAILS

Sigma Aldrich - 667021

Packaging
1, 5 g in glass bottle