5-ethylheptan-2-ol

• ChemBase ID: 106921
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCC(CC)CCC(C)O
• Canonical SMILES: CCC(CCC(O)C)CC
• InChI: InChI=1S/C9H20O/c1-4-9(5-2)7-6-8(3)10/h8-10H,4-7H2,1-3H3
• InChIKey: DYNOLYWQCYQCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylheptan-2-ol
• IUPAC Traditional name: 5-ethylheptan-2-ol
• Synonyms: 5-ETHYL-2-HEPTANOL

Database IDs

• CAS Number: 19780-40-6
• PubChem SID: 162094252
• PubChem CID: 29775

CALCULATED PROPERTIES

• Acid pKa: 17.609026
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.842622
• LogD (pH = 7.4): 2.842622
• Log P: 2.842622
• Molar Refractivity: 44.9053 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 - 05201907

MP Biomedicals Rare Chemical collection