dodeca-5,7-diyne-1,12-diol

• ChemBase ID: 302244
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: C(CCO)CC#CC#CCCCCO
• Canonical SMILES: OCCCCC#CC#CCCCCO
• InChI: InChI=1S/C12H18O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,5-12H2
• InChIKey: SEWYHOMCDKWYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodeca-5,7-diyne-1,12-diol
• IUPAC Traditional name: dodeca-5,7-diyne-1,12-diol
• Synonyms: 5,7-Dodecadiyne-1,12-diol; 5,7-十二烷二炔-1,12-二醇

Database IDs

• CAS Number: 74602-32-7
• MDL Number: MFCD00078343
• Beilstein Number: 1757614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.094606
• LogD (pH = 7.4): 2.094606
• Log P: 2.094606
• Molar Refractivity: 59.5944 cm^3
• Polarizability: 21.873728 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 16.456572

PROPERTIES

Physical Property

• Melting Point: 49-51°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%