[4-(2H3)methoxy-2,3,6-trimethylphenyl]methanol

• ChemBase ID: 173175
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: c1(c(cc(c(c1C)CO)C)OC)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CO
• InChI: InChI=1S/C11H16O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5,12H,6H2,1-4H3
• InChIKey: VMSYOJIGAZHOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(^2H₃)methoxy-2,3,6-trimethylphenyl]methanol
• IUPAC Traditional name: [4-(^2H₃)methoxy-2,3,6-trimethylphenyl]methanol
• Synonyms: 4-Methoxy-2,3,6-trimethyl-benzenemethanol-d3; 4-Methoxy-2,3,6-trimethylbenzyl Alcohol-d3

Database IDs

• CAS Number: 1189501-77-6
• PubChem SID: 164229085
• PubChem CID: 45039734

CALCULATED PROPERTIES

• Acid pKa: 15.094698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.588489
• LogD (pH = 7.4): 2.588489
• Log P: 2.588489
• Molar Refractivity: 54.4607 cm^3
• Polarizability: 20.594921 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Tetrahydrofuran
• Apperance: White Solid

REFERENCES

• Bestmann, H.J., et al.: Liebigs Ann. Chem., 10, 1740 (1984)