2,2-dimethyloctan-1-ol

• ChemBase ID: 109572
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCCCC(C)(C)CO
• Canonical SMILES: CCCCCCC(CO)(C)C
• InChI: InChI=1S/C10H22O/c1-4-5-6-7-8-10(2,3)9-11/h11H,4-9H2,1-3H3
• InChIKey: KEXGXAGJHHCTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyloctan-1-ol
• IUPAC Traditional name: 2,2-dimethyloctan-1-ol
• Synonyms: 2,2-DIMETHYLOCTANOL

Database IDs

• CAS Number: 2370-14-1
• PubChem SID: 162095329
• PubChem CID: 520068

CALCULATED PROPERTIES

• Acid pKa: 17.99973
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3265703
• LogD (pH = 7.4): 3.3265703
• Log P: 3.3265703
• Molar Refractivity: 49.4086 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211632

MP Biomedicals Rare Chemical collection