7-methyloctan-4-ol

• ChemBase ID: 108971
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCC(O)CCC(C)C
• Canonical SMILES: CCCC(CCC(C)C)O
• InChI: InChI=1S/C9H20O/c1-4-5-9(10)7-6-8(2)3/h8-10H,4-7H2,1-3H3
• InChIKey: KJMBBHZOLRRVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyloctan-4-ol
• IUPAC Traditional name: 7-methyloctan-4-ol
• Synonyms: 2-METHYL-5-OCTANOL

Database IDs

• CAS Number: 33933-77-6
• PubChem SID: 162094503
• PubChem CID: 118118

CALCULATED PROPERTIES

• Acid pKa: 18.484182
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9205756
• LogD (pH = 7.4): 2.9205759
• Log P: 2.9205759
• Molar Refractivity: 44.8283 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209399

MP Biomedicals Rare Chemical collection