octa-1,7-diyne

• ChemBase ID: 106712
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: C#CCCCCC#C
• Canonical SMILES: C#CCCCCC#C
• InChI: InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1-2H,5-8H2
• InChIKey: DSOJWVLXZNRKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octa-1,7-diyne
• IUPAC Traditional name: 1,7-octadiyne
• Synonyms: 1,7-OCTADIYNE; 1,7-Octadiyne; 1,7-辛二炔

Database IDs

• CAS Number: 871-84-1
• EC Number: 212-815-0
• MDL Number: MFCD00008580
• Beilstein Number: 1697275
• PubChem SID: 162089036; 24849918
• PubChem CID: 70099

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4059658
• LogD (pH = 7.4): 2.4059658
• Log P: 2.4059658
• Molar Refractivity: 35.5334 cm^3
• Polarizability: 13.30183 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-136 °C(lit.); 135-136°C
• Flash Point: 23 °C; 23°C(73°F); 73.4 °F
• Density: 0.8 g/mL at 25 °C(lit.); 0.810 A
• Refractive Index: 1.4460; n20/D 1.446(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 10-36/37/38-65
• Safety Statements: 16-26-36/37/39; 16-26-37-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H304-H226-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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 3295 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: HC≡C(CH2)4C≡CH

DETAILS

MP Biomedicals - 05201128

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 161292

Packaging
10 g in glass bottle

REFERENCES

• Useful bifunctional chain extension unit. For use in Co-mediated [2+2+2] cyclotrimerization reactions, see: Synthesis, 1374 (1994).