2,3-dimethylhexan-2-ol

• ChemBase ID: 107519
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCC(C)C(C)(C)O
• Canonical SMILES: CCCC(C(O)(C)C)C
• InChI: InChI=1S/C8H18O/c1-5-6-7(2)8(3,4)9/h7,9H,5-6H2,1-4H3
• InChIKey: BFKOEFFCVFMWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylhexan-2-ol
• IUPAC Traditional name: 2-hexanol, 2,3-dimethyl-
• Synonyms: 2,3-DIMETHYL-2-HEXANOL

Database IDs

• CAS Number: 19550-03-9
• PubChem SID: 162094086
• PubChem CID: 137270

CALCULATED PROPERTIES

• Acid pKa: 19.094433
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.312015
• LogD (pH = 7.4): 2.312015
• Log P: 2.312015
• Molar Refractivity: 40.2645 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204053

MP Biomedicals Rare Chemical collection