oct-4-yne

• ChemBase ID: 89891
• Molecular Formular: C8H14
• Molecular Mass: 110.19676
• Monoisotopic Mass: 110.10955045
• SMILES: CCCC#CCCC
• Canonical SMILES: CCCC#CCCC
• InChI: InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
• InChIKey: GZTNBKQTTZSQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-4-yne
• IUPAC Traditional name: 4-octyne
• Synonyms: 4-Octyne; Di-n-propylacetylene; 4-Octyne; 4-辛炔

Database IDs

• CAS Number: 1942-45-6
• EC Number: 217-730-2
• MDL Number: MFCD00009471
• Beilstein Number: 1732138
• PubChem SID: 24854679; 162076746
• PubChem CID: 16029

CALCULATED PROPERTIES

• H Acceptors: 0
• 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

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -103 °C(lit.); -103°C
• Boiling Point: 131-132 °C(lit.); 131-132°C; 131-132°C
• Flash Point: 20°C(68°F); 29 °C; 84.2 °F
• Density: 0.751 g/mL at 25 °C(lit.); 0.7510
• Refractive Index: 1.4236; n20/D 1.425(lit.)
• Vapor Pressure: 35 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; II
• Risk Statements: 10-36/37/38-65; 11-65
• Safety Statements: 16-29-33-62; 26-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304; H226-H304-H315-H319-H335
• GHS Precautionary statements: P210-P243-P301+P330+P331-P315; P261-P301 + P310-P305 + P351 + P338-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 3

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: puriss.
• Linear Formula: CH3CH2CH2C≡CCH2CH2CH3

DETAILS

Sigma Aldrich - 244473

Packaging
5, 25 g in glass bottle