oct-2-yne

• ChemBase ID: 110818
• Molecular Formular: C8H14
• Molecular Mass: 110.19676
• Monoisotopic Mass: 110.10955045
• SMILES: CCCCCC#CC
• Canonical SMILES: CCCCCC#CC
• InChI: InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H3
• InChIKey: QCQALVMFTWRCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-2-yne
• IUPAC Traditional name: 2-octyne
• Synonyms: 2-Octyne; n-Pentyl methyl acetylene; 2-OCTYNE; 2-辛炔

Database IDs

• CAS Number: 2809-67-8
• EC Number: 220-553-3
• MDL Number: MFCD00027302
• Beilstein Number: 1697689
• PubChem SID: 162096495; 24871960
• PubChem CID: 17769

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.604982
• LogD (pH = 7.4): 3.604982
• Log P: 3.604982
• Molar Refractivity: 37.9716 cm^3
• Polarizability: 14.411801 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 0

PROPERTIES

Physical Property

• Melting Point: -61°C
• Boiling Point: 137 °C(lit.); 137-138°C; 138°C
• Flash Point: 18 °C; 28°C(82°F); 64.4 °F
• Density: 0.759 g/mL at 25 °C(lit.); 0.760; 0.7956 g/ml
• Refractive Index: 1.4280; n20/D 1.428; n20/D 1.428(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; III
• Risk Statements: 10-65; 11-36/37/38; R:10
• Safety Statements: 16-26-36; 16-62; S:9-16-29
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H304-H226
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P301+P330+P331-P315
• 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: ≥97.0% (GC); 97%; 98+%
• Grade: purum
• Linear Formula: CH3C≡C(CH2)4CH3

DETAILS

MP Biomedicals - 05216460

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 484644

Packaging
5 g in glass bottle