dodec-6-yne

• ChemBase ID: 107346
• Molecular Formular: C12H22
• Molecular Mass: 166.30308
• Monoisotopic Mass: 166.1721507
• SMILES: CCCCCC#CCCCCC
• Canonical SMILES: CCCCCC#CCCCCC
• InChI: InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-10H2,1-2H3
• InChIKey: IHPFQAOOSAGSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodec-6-yne
• IUPAC Traditional name: dodec-6-yne
• Synonyms: 6-DODECYNE; Di-n-pentylacetylene; 6-Dodecyne; 6-十二炔

Database IDs

• CAS Number: 6975-99-1
• MDL Number: MFCD00041658
• Beilstein Number: 1737397
• PubChem SID: 162106045
• PubChem CID: 138890

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3832564
• LogD (pH = 7.4): 5.3832564
• Log P: 5.3832564
• Molar Refractivity: 56.3756 cm^3
• Polarizability: 21.799913 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 99-100°C/4mm
• Density: 0.790
• Refractive Index: 1.4390

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05203389

MP Biomedicals Rare Chemical collection