3-(hydroxymethyl)-2,4,6-trimethylbenzaldehyde

• ChemBase ID: 58382
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(cc(c(c(c1CO)C)C=O)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)C=O)C
• InChI: InChI=1S/C11H14O2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12/h4-5,13H,6H2,1-3H3
• InChIKey: GJSOCYDNDMREOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-2,4,6-trimethylbenzaldehyde
• IUPAC Traditional name: 3-(hydroxymethyl)-2,4,6-trimethylbenzaldehyde
• Synonyms: 3-(Hydroxymethyl)-2,4,6-trimethylbenzaldehyde

Database IDs

• CAS Number: 137380-49-5
• MDL Number: MFCD00297149
• PubChem SID: 162063145
• PubChem CID: 679237

CALCULATED PROPERTIES

• Acid pKa: 14.938306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4586625
• LogD (pH = 7.4): 2.4586625
• Log P: 2.4586625
• Molar Refractivity: 54.5815 cm^3
• Polarizability: 19.969286 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false