hex-1-yn-3-ol

• ChemBase ID: 108732
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CCCC(O)C#C
• Canonical SMILES: CCCC(C#C)O
• InChI: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3
• InChIKey: LTFTWJYRQNTCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-1-yn-3-ol
• IUPAC Traditional name: 1-hexyn-3-ol
• Synonyms: Ethynyl n-propyl carbinol; 1-HEXYN-3-OL; 1-Hexyn-3-ol; 1-己炔-3-醇

Database IDs

• CAS Number: 105-31-7
• EC Number: 203-286-7
• MDL Number: MFCD00014408
• Beilstein Number: 1739419
• PubChem SID: 24878247; 162095519
• PubChem CID: 7746

CALCULATED PROPERTIES

• Acid pKa: 15.13717
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0931721
• LogD (pH = 7.4): 1.0931721
• Log P: 1.0931721
• Molar Refractivity: 29.3853 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: 118 °C; 142-143°C
• Flash Point: 116.6 °F; 47 °C; 47°C(116°F)
• Density: 0.872; 0.873 g/mL at 25 °C
• Refractive Index: 1.4350; n20/D 1.431

Safety Information

• RTECS: MR0181000
• European Hazard Symbols: Toxic (T); Highly toxic (T+)
• UN Number: 2929; UN2929
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 10-25-27; 10-25-27-41; R:25-27
• Safety Statements: 26-28-36/37/39-45; 28-36/37-45; S:28-29-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H310-H318; H301-H310-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P361-P405-P501A; P280-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2929 6.1/PG 1

Product Information

• Purity: 90%; 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H10O

DETAILS

MP Biomedicals - 05208539

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 537764

Packaging
5, 25 g in glass bottle