1-(ethoxymethyl)-4-methoxybenzene

• ChemBase ID: 160717
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1c(ccc(c1)COCC)OC
• Canonical SMILES: CCOCc1ccc(cc1)OC
• InChI: InChI=1S/C10H14O2/c1-3-12-8-9-4-6-10(11-2)7-5-9/h4-7H,3,8H2,1-2H3
• InChIKey: MAJJDGWXCUOAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethoxymethyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(ethoxymethyl)-4-methoxybenzene
• Synonyms: 1-(Ethoxymethyl)-4-methoxybenzene; α-Ethoxy-4-methoxytoluene; α-Ethoxy-p-methoxytoluene; 4-Methoxybenzyl Ethyl Ether; Ethyl 4-Methoxybenzyl Ether; Ethyl p-Methoxybenzyl Ether; p-Anisyl Ethyl Ether

Database IDs

• CAS Number: 55249-73-5
• PubChem SID: 162254852
• PubChem CID: 3016948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0481591
• LogD (pH = 7.4): 2.0481591
• Log P: 2.0481591
• Molar Refractivity: 48.8369 cm^3
• Polarizability: 19.056784 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A673980

p-Anisyl Ethyl Ether is an aromatic component of vanilla beans as well as a flavour constituent in rum. p-Anisyl Ethyl Ether has potential use as an arachidonic acid metabolism inhibitors.

REFERENCES

• Shiota, H. et al.: Koryo, 113, 65 (1975)
• ter Heide, R. et al.: Qual. Foods Bev. Chem. Technol., 2, 183 (1975)