1-(2H3)methoxy-2,3,5-trimethylbenzene

• ChemBase ID: 173173
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: c1(c(cc(cc1C)C)OC)C
• Canonical SMILES: COc1cc(C)cc(c1C)C
• InChI: InChI=1S/C10H14O/c1-7-5-8(2)9(3)10(6-7)11-4/h5-6H,1-4H3
• InChIKey: AWONIZVBKXHWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methoxy-2,3,5-trimethylbenzene
• IUPAC Traditional name: 1-(^2H₃)methoxy-2,3,5-trimethylbenzene
• Synonyms: 2,3,5-Trimethylanisole-d3; 1-Methoxy-2,3,5-trimethyl-benzene-d3; 1-Methoxy-2,3,5-trimethylbenzene-d3

Database IDs

• CAS Number: 1189725-66-3
• PubChem SID: 164229083
• PubChem CID: 45039733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3558388
• LogD (pH = 7.4): 3.3558388
• Log P: 3.3558388
• Molar Refractivity: 47.6448 cm^3
• Polarizability: 18.158964 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Tetrahydrofuran
• Apperance: Colourless Oil

REFERENCES

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