2-methyldecan-2-ol

• ChemBase ID: 112651
• Molecular Formular: C11H24O
• Molecular Mass: 172.30766
• Monoisotopic Mass: 172.18271539
• SMILES: CCCCCCCCC(C)(C)O
• Canonical SMILES: CCCCCCCCC(O)(C)C
• InChI: InChI=1S/C11H24O/c1-4-5-6-7-8-9-10-11(2,3)12/h12H,4-10H2,1-3H3
• InChIKey: WTXBAYPZJKPZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyldecan-2-ol
• IUPAC Traditional name: 2-methyldecan-2-ol
• Synonyms: 2-METHYL DECANOL-2

Database IDs

• CAS Number: 3396-02-9
• PubChem SID: 162098239
• PubChem CID: 137918

CALCULATED PROPERTIES

• Acid pKa: 18.530775
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.725317
• LogD (pH = 7.4): 3.725317
• Log P: 3.725317
• Molar Refractivity: 54.1969 cm^3
• Polarizability: 21.629404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225170

MP Biomedicals Rare Chemical collection