6-methyloctan-1-ol

• ChemBase ID: 180388
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: C(CCCCC(CC)C)O
• Canonical SMILES: OCCCCCC(CC)C
• InChI: InChI=1S/C9H20O/c1-3-9(2)7-5-4-6-8-10/h9-10H,3-8H2,1-2H3
• InChIKey: WWRGKAMABZHMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyloctan-1-ol
• IUPAC Traditional name: 6-methyloctan-1-ol
• Synonyms: 6-Methyloctan-1-ol

Database IDs

• CAS Number: 38514-05-5
• PubChem SID: 164236298
• PubChem CID: 520908

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8706157
• LogD (pH = 7.4): 2.8706157
• Log P: 2.8706157
• Molar Refractivity: 45.0875 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true