3-ethylheptan-3-ol

• ChemBase ID: 111949
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCCC(O)(CC)CC
• Canonical SMILES: CCCCC(CC)(CC)O
• InChI: InChI=1S/C9H20O/c1-4-7-8-9(10,5-2)6-3/h10H,4-8H2,1-3H3
• InChIKey: XKRZDNKKANUBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylheptan-3-ol
• IUPAC Traditional name: 3-ethylheptan-3-ol
• Synonyms: 3-ETHYL-3-HEPTANOL

Database IDs

• PubChem SID: 162106560
• PubChem CID: 88241

CALCULATED PROPERTIES

• Acid pKa: 19.665457
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.992087
• LogD (pH = 7.4): 2.9920871
• Log P: 2.9920871
• Molar Refractivity: 44.8409 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 - 05221925

MP Biomedicals Rare Chemical collection