2,2,3-trimethylhexan-3-ol

• ChemBase ID: 111478
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCC(C)(O)C(C)(C)C
• Canonical SMILES: CCCC(C(C)(C)C)(O)C
• InChI: InChI=1S/C9H20O/c1-6-7-9(5,10)8(2,3)4/h10H,6-7H2,1-5H3
• InChIKey: DHNHHYWBZNQHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3-trimethylhexan-3-ol
• IUPAC Traditional name: 2,2,3-trimethyl-hexan-3-ol
• Synonyms: 2,2,3-TRIMETHYL-3-HEXANOL

Database IDs

• CAS Number: 5340-41-0
• PubChem SID: 162103260
• PubChem CID: 95305

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7679694
• LogD (pH = 7.4): 2.7679696
• Log P: 2.7679696
• Molar Refractivity: 44.5856 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219426

MP Biomedicals Rare Chemical collection