5-methyloctan-4-ol

• ChemBase ID: 107923
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCC(C)C(O)CCC
• Canonical SMILES: CCCC(C(CCC)C)O
• InChI: InChI=1S/C9H20O/c1-4-6-8(3)9(10)7-5-2/h8-10H,4-7H2,1-3H3
• InChIKey: YLTHHPQUTLMNIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59734-23-5
• PubChem SID: 162090127
• PubChem CID: 143639

CALCULATED PROPERTIES

• Acid pKa: 19.103083
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9985294
• LogD (pH = 7.4): 2.9985294
• Log P: 2.9985294
• Molar Refractivity: 44.7513 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 - 05205480

MP Biomedicals Rare Chemical collection