3-ethyloctan-4-ol

• ChemBase ID: 112560
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCC(O)C(CC)CC
• Canonical SMILES: CCCCC(C(CC)CC)O
• InChI: InChI=1S/C10H22O/c1-4-7-8-10(11)9(5-2)6-3/h9-11H,4-8H2,1-3H3
• InChIKey: WXJDPIWUPZLVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyloctan-4-ol
• IUPAC Traditional name: 3-ethyloctan-4-ol
• Synonyms: 3-ETHYL-4-OCTANOL

Database IDs

• CAS Number: 63126-48-7
• PubChem SID: 162098198
• PubChem CID: 143954

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.443098
• LogD (pH = 7.4): 3.443098
• Log P: 3.443098
• Molar Refractivity: 49.3523 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.40069
• H Acceptors: 1
• H Donor: 1

DETAILS

MP Biomedicals - 05224631

MP Biomedicals Rare Chemical collection