2,2,4-trimethylpentan-3-ol

• ChemBase ID: 108209
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CC(C)C(O)C(C)(C)C
• Canonical SMILES: CC(C(C(C)(C)C)O)C
• InChI: InChI=1S/C8H18O/c1-6(2)7(9)8(3,4)5/h6-7,9H,1-5H3
• InChIKey: AXINNNJHLJWMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethylpentan-3-ol
• IUPAC Traditional name: 2,2,4-trimethyl-3-pentanol
• Synonyms: 2,2,4-TRIMETHYLPENTANOL-3

Database IDs

• CAS Number: 5162-48-1
• PubChem SID: 162095124
• PubChem CID: 107378

CALCULATED PROPERTIES

• Acid pKa: 19.804081
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.407797
• LogD (pH = 7.4): 2.407797
• Log P: 2.407797
• Molar Refractivity: 39.818 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206481

MP Biomedicals Rare Chemical collection