2-methylheptan-2-ol

• ChemBase ID: 110901
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCCCC(C)(C)O
• Canonical SMILES: CCCCCC(O)(C)C
• InChI: InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3
• InChIKey: ACBMYYVZWKYLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylheptan-2-ol
• IUPAC Traditional name: 2-methyl-2-heptanol
• Synonyms: 1,1-DIMETHYLHEXANOL-1

Database IDs

• CAS Number: 625-25-2
• PubChem SID: 162096498
• PubChem CID: 12242

CALCULATED PROPERTIES

• Acid pKa: 18.530775
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3916109
• LogD (pH = 7.4): 2.3916109
• Log P: 2.3916109
• Molar Refractivity: 40.393898 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216893

MP Biomedicals Rare Chemical collection