4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol

• ChemBase ID: 110814
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: CC(C)(C)CC(C)(C)c1ccc(O)c(O)c1
• Canonical SMILES: Oc1ccc(cc1O)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C14H22O2/c1-13(2,3)9-14(4,5)10-6-7-11(15)12(16)8-10/h6-8,15-16H,9H2,1-5H3
• InChIKey: BOTKTAZUSYVSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
• IUPAC Traditional name: 4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
• Synonyms: 4-tert-OCTYLCATECHOL

Database IDs

• CAS Number: 1139-46-4
• PubChem SID: 162096168
• PubChem CID: 70828

CALCULATED PROPERTIES

• Acid pKa: 9.45748
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.387327
• LogD (pH = 7.4): 4.383611
• Log P: 4.387375
• Molar Refractivity: 66.9114 cm^3
• Polarizability: 26.197636 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216454

MP Biomedicals Rare Chemical collection