dodec-2-yn-1-ol

• ChemBase ID: 247460
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: C(#CCCCCCCCCC)CO
• Canonical SMILES: CCCCCCCCCC#CCO
• InChI: InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-9,12H2,1H3
• InChIKey: SOUKGGXCKPWFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodec-2-yn-1-ol
• IUPAC Traditional name: dodec-2-yn-1-ol
• Synonyms: dodec-2-yn-1-ol

Database IDs

• MDL Number: MFCD06408013
• PubChem SID: 164303370
• PubChem CID: 1712322

CALCULATED PROPERTIES

• Acid pKa: 13.552815
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.102485
• LogD (pH = 7.4): 4.102485
• Log P: 4.102485
• Molar Refractivity: 58.1503 cm^3
• Polarizability: 22.37041 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.597

Product Information

• Purity: 95%