4-(2H3)methoxy-2,3,6-trimethylbenzaldehyde

• ChemBase ID: 173171
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(cc(c(c1C)C=O)C)OC)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)C=O
• InChI: InChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3
• InChIKey: BTOFIDLWQJCUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methoxy-2,3,6-trimethylbenzaldehyde
• IUPAC Traditional name: 4-(^2H₃)methoxy-2,3,6-trimethylbenzaldehyde
• Synonyms: 4-Methoxy-2,3,6-trimethyl-benzaldehyde-d3; 2,3,6-Trimethyl-p-anisaldehyde-d3; 4-Methoxy-2,3,6-trimethylbenzaldehyde-d3

Database IDs

• CAS Number: 1216683-89-4
• PubChem SID: 164229081
• PubChem CID: 45039732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.068341
• LogD (pH = 7.4): 3.068341
• Log P: 3.068341
• Molar Refractivity: 54.2288 cm^3
• Polarizability: 20.033094 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

REFERENCES

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