3,5-bis(propan-2-yl)phenol

• ChemBase ID: 52926
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: c1c(cc(cc1O)C(C)C)C(C)C
• Canonical SMILES: Oc1cc(cc(c1)C(C)C)C(C)C
• InChI: InChI=1S/C12H18O/c1-8(2)10-5-11(9(3)4)7-12(13)6-10/h5-9,13H,1-4H3
• InChIKey: YYOQJBLGFMMRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(propan-2-yl)phenol
• IUPAC Traditional name: 3,5-diisopropylphenol
• Synonyms: 3,5-Diisopropylphenol

Database IDs

• CAS Number: 26886-05-5
• MDL Number: MFCD03703465
• PubChem SID: 162057689
• PubChem CID: 93104

CALCULATED PROPERTIES

• Acid pKa: 10.15984
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1596894
• LogD (pH = 7.4): 4.158949
• Log P: 4.159699
• Molar Refractivity: 56.4205 cm^3
• Polarizability: 21.852432 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%