7-methyloct-7-en-5-yn-3-ol

• ChemBase ID: 295633
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: CCC(CC#CC(=C)C)O
• Canonical SMILES: CCC(CC#CC(=C)C)O
• InChI: InChI=1S/C9H14O/c1-4-9(10)7-5-6-8(2)3/h9-10H,2,4,7H2,1,3H3
• InChIKey: NKMIXYCYQYWHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyloct-7-en-5-yn-3-ol
• IUPAC Traditional name: 7-methyloct-7-en-5-yn-3-ol
• Synonyms: 7-Methyl-7-octen-5-yn-3-ol; 7-甲基-7-辛烯-5-炔-3-醇

Database IDs

• CAS Number: 87371-34-4
• MDL Number: MFCD00041594
• PubChem SID: 180681164
• PubChem CID: 11658304

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.1576366
• LogD (pH = 7.4): 2.1576366
• Log P: 2.1576366
• Molar Refractivity: 43.9672 cm^3
• Polarizability: 16.597187 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.41413
• H Acceptors: 1

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%