dodeca-5,7-diyne

• ChemBase ID: 136829
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: CCCCC#CC#CCCCC
• Canonical SMILES: CCCCC#CC#CCCCC
• InChI: InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h3-8H2,1-2H3
• InChIKey: KSOQHQONAHQOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodeca-5,7-diyne
• IUPAC Traditional name: dodeca-5,7-diyne
• Synonyms: 5,7-Dodecadiyne; 5,7-十二烷二炔

Database IDs

• CAS Number: 1120-29-2
• MDL Number: MFCD00048857
• PubChem SID: 162231097
• PubChem CID: 136878

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.967963
• LogD (pH = 7.4): 4.967963
• Log P: 4.967963
• Molar Refractivity: 55.737 cm^3
• Polarizability: 20.689945 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C/13 mmHg(lit.)
• Flash Point: 105 °C; 221 °F
• Density: 0.827 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.489(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39

Product Information

• Purity: 99%
• Contains: 300 ppm butylated hydroxytoluene as stabilizer
• Linear Formula: CH3(CH2)3C≡CC≡C(CH2)3CH3