oct-1-yne

• ChemBase ID: 89882
• Molecular Formular: C8H14
• Molecular Mass: 110.19676
• Monoisotopic Mass: 110.10955045
• SMILES: C#CCCCCCC
• Canonical SMILES: CCCCCCC#C
• InChI: InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3
• InChIKey: UMIPWJGWASORKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-1-yne
• IUPAC Traditional name: 1-octyne
• Synonyms: 1-OCTYNE; 1-Octyne; (Hex-1-yl)acetylene; Oct-1-yne; n-Hexylacetylene; 1-辛炔

Database IDs

• CAS Number: 629-05-0
• EC Number: 211-069-3
• MDL Number: MFCD00009546
• Beilstein Number: 1734494
• PubChem SID: 162076737; 24886760; 24854678
• PubChem CID: 12370

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2131205
• LogD (pH = 7.4): 3.2131205
• Log P: 3.2131205
• Molar Refractivity: 37.0718 cm^3
• Polarizability: 14.411801 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -60°C; -80 °C(lit.); -80°C
• Boiling Point: 123-126°C; 127-128 °C(lit.); 127-128°C
• Flash Point: 16 °C; 17°C(62°F); 60.8 °F
• Density: 0.746; 0.747 g/mL at 25 °C(lit.)
• Refractive Index: 1.4160; n20/D 1.416(lit.); n20/D 1.417
• Vapor Pressure: 37.7 mmHg ( 37.7 °C)

Safety Information

• Storage Warning: Highly Flammable/Harmful
• RTECS: RI2655000
• European Hazard Symbols: Flammable (F); X; Irritant (Xi); Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-65; R:36/37/38
• Safety Statements: 16-29-33-62; 16-62; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P243-P301+P330+P331-P315; P210-P301 + P310-P331
• 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); 97%; 98%
• Grade: purum
• Impurities: ≤3% 1-bromohexane
• Linear Formula: CH3(CH2)5C≡CH

DETAILS

MP Biomedicals - 05209474

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 244465

Packaging
25, 100 g in glass bottle

REFERENCES

• Can be brominated in a triphasic system containing NaBr-NaOCl-water-benzene, to give 1-bromo-1-octyne: J. Org. Chem., 57, 4555 (1992).
• Undergoes cyanation with Copper(I) cyanide, 12135, in the presence of TMS chloride and NaI (catalytic) in a DMSO-acetonitrile-water solvent system: Tetrahedron Lett., 34, 5911 (1993).