dodec-9-yn-1-ol

• ChemBase ID: 295833
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: CCC#CCCCCCCCCO
• Canonical SMILES: OCCCCCCCCC#CCC
• InChI: InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2,5-12H2,1H3
• InChIKey: MIDXCKJJIFQOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodec-9-yn-1-ol
• IUPAC Traditional name: dodec-9-yn-1-ol
• Synonyms: 9-Dodecyn-1-ol; 9-十二炔-1-醇

Database IDs

• CAS Number: 71084-08-7
• EC Number: 000-000-0
• MDL Number: MFCD00082940
• Beilstein Number: 6642771
• PubChem SID: 180681364
• PubChem CID: 117011

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.946578
• LogD (pH = 7.4): 3.946578
• Log P: 3.946578
• Molar Refractivity: 58.3043 cm^3
• Polarizability: 22.37041 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9

PROPERTIES

Physical Property

• Refractive Index: 1.4625

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%