3-ethyl-1-phenylhept-1-yn-3-ol

• ChemBase ID: 112838
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: CCCCC(O)(CC)C#Cc1ccccc1
• Canonical SMILES: CCCCC(C#Cc1ccccc1)(CC)O
• InChI: InChI=1S/C15H20O/c1-3-5-12-15(16,4-2)13-11-14-9-7-6-8-10-14/h6-10,16H,3-5,12H2,1-2H3
• InChIKey: MIVGYFVSMBKLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-phenylhept-1-yn-3-ol
• IUPAC Traditional name: 3-ethyl-1-phenylhept-1-yn-3-ol
• Synonyms: 1-PHENYL-3-ETHYL-1-HEPTYN-3-OL; n-Butyl ethyl phenylpropynyl carbinol; 1-Phenyl-3-ethyl-1-heptyn-3-ol; 1-苯基-3-乙基-1-庚炔-3-醇

Database IDs

• CAS Number: 19781-33-0
• MDL Number: MFCD00041580
• PubChem SID: 162097723
• PubChem CID: 20382016

CALCULATED PROPERTIES

• Acid pKa: 13.148908
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.311074
• LogD (pH = 7.4): 4.3110733
• Log P: 4.311074
• Molar Refractivity: 65.8128 cm^3
• Polarizability: 26.453821 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05226088

MP Biomedicals Rare Chemical collection