5-tert-butyl-2,3-dihydroxybenzaldehyde

• ChemBase ID: 237154
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(c(cc(c1)C(C)(C)C)O)O)C=O
• Canonical SMILES: O=Cc1cc(cc(c1O)O)C(C)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,3)8-4-7(6-12)10(14)9(13)5-8/h4-6,13-14H,1-3H3
• InChIKey: FHJIPNLUGZUVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2,3-dihydroxybenzaldehyde
• IUPAC Traditional name: 5-tert-butyl-2,3-dihydroxybenzaldehyde
• Synonyms: 5-tert-butyl-2,3-dihydroxybenzaldehyde

Database IDs

• MDL Number: MFCD19288608
• PubChem SID: 164293064
• PubChem CID: 14251864

CALCULATED PROPERTIES

• Acid pKa: 8.6916275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2733965
• LogD (pH = 7.4): 3.2521951
• Log P: 3.2736738
• Molar Refractivity: 55.2697 cm^3
• Polarizability: 20.724508 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.156

Product Information

• Purity: 95%