3,6-dimethylhept-1-yn-3-ol

• ChemBase ID: 112831
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: CC(C)CCC(C)(O)C#C
• Canonical SMILES: CC(CCC(C#C)(O)C)C
• InChI: InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3
• InChIKey: COWFALGRNJAHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethylhept-1-yn-3-ol
• IUPAC Traditional name: 3,6-dimethylhept-1-yn-3-ol
• Synonyms: 3,6-DIMETHYL-1-HEPTYN-3-OL; 3,6-DiMethylhept-1-yn-3-ol

Database IDs

• CAS Number: 19549-98-5
• PubChem SID: 162097997
• PubChem CID: 89182

CALCULATED PROPERTIES

• Acid pKa: 15.825124
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1053364
• LogD (pH = 7.4): 2.1053364
• Log P: 2.1053364
• Molar Refractivity: 43.1731 cm^3
• Polarizability: 16.833944 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05226051

MP Biomedicals Rare Chemical collection