hex-2-yne

• ChemBase ID: 89892
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: CCCC#CC
• Canonical SMILES: CCCC#CC
• InChI: InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3
• InChIKey: MELUCTCJOARQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-2-yne
• IUPAC Traditional name: 2-hexyne
• Synonyms: 2-Hexyne; 2-Hexyne; 2-己炔; 2-已炔

Database IDs

• CAS Number: 764-35-2
• EC Number: 212-117-6
• MDL Number: MFCD00009470
• Beilstein Number: 1731542
• PubChem SID: 24857687; 162076747
• PubChem CID: 33629

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7158446
• LogD (pH = 7.4): 2.7158446
• Log P: 2.7158446
• Molar Refractivity: 28.7696 cm^3
• Polarizability: 10.717774 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -90°C
• Boiling Point: 84-85 °C(lit.); 84-85°C; 84-86°C
• Flash Point: -10°C(14°F); -11 °C; 12.2 °F
• Density: 0.731 g/mL at 25 °C(lit.); 0.736
• Refractive Index: 1.4140; n20/D 1.414; n20/D 1.414(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-36/37/38-65; R:10
• Safety Statements: 3-16-36; 9-16-26-29-33-37-62; S:9-16-29
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H304-H315-H319-H335
• GHS Precautionary statements: P210; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 98+%; 99%
• Grade: purum
• Linear Formula: CH3CH2CH2C≡CCH3

DETAILS

MP Biomedicals - 05204687

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 293911

Packaging
5, 25 g in glass bottle

REFERENCES

• 2-Alkynes are metallated almost exclusively at the terminal position by t-BuLi + TMEDA in ether. Subsequent reaction with, e.g. TMS chloride gives propargylic silanes: Synthesis, 111 (1984).
• On heating under pressure with norbornene and CO in the presence of Dodecacarbonyltriruthenium, 10507, alkynes undergo aromatization to give condensed hydroquinones: Organometallics, 17, 766 (1998):