3,5-di-tert-butylphenol

• ChemBase ID: 52915
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: c1c(cc(cc1O)C(C)(C)C)C(C)(C)C
• Canonical SMILES: Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3
• InChIKey: ZDWSNKPLZUXBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butylphenol
• IUPAC Traditional name: 3,5-di-T-butylphenol
• Synonyms: 3,5-Di-tert-butylphenol

Database IDs

• CAS Number: 1138-52-9
• MDL Number: MFCD00008829
• PubChem SID: 162057678
• PubChem CID: 70825

CALCULATED PROPERTIES

• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.113863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7597823
• LogD (pH = 7.4): 4.7589593
• Log P: 4.759793
• Molar Refractivity: 65.3707 cm^3
• Polarizability: 25.543865 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05205098

MP Biomedicals Rare Chemical collection