hexa-1,5-diyne

• ChemBase ID: 112346
• Molecular Formular: C6H6
• Molecular Mass: 78.11184
• Monoisotopic Mass: 78.04695019
• SMILES: C#CCCC#C
• Canonical SMILES: C#CCCC#C
• InChI: InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2
• InChIKey: YFIBSNDOVCWPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-1,5-diyne
• IUPAC Traditional name: dipropargyl
• Synonyms: 1,5-HEXADIYNE; 1,5-Hexadiyne; 1,5-己二炔

Database IDs

• CAS Number: 628-16-0
• MDL Number: MFCD00014924
• PubChem SID: 162097401
• PubChem CID: 69402

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5168284
• LogD (pH = 7.4): 1.5168284
• Log P: 1.5168284
• Molar Refractivity: 26.3314 cm^3
• Polarizability: 9.607803 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid, Packaged under argon
• Flash Point: -2°C(29°F)
• Density: 0.805

Safety Information

• European Hazard Symbols: Highly flammable (F+); Nature polluting (N); X
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 12-51/53-65-66-67
• Safety Statements: 9-16-29-33-61-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Hazard statements: H225-H304-H336-H411-H401
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A

Product Information

• Purity: 50% in pentane

DETAILS

MP Biomedicals - 05223580

MP Biomedicals Rare Chemical collection