1,3-dimethoxy-5-pentylbenzene

• ChemBase ID: 175864
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: c1(cc(cc(c1)CCCCC)OC)OC
• Canonical SMILES: CCCCCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14-2)10-13(9-11)15-3/h8-10H,4-7H2,1-3H3
• InChIKey: LSPSEUBXQFHRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxy-5-pentylbenzene
• IUPAC Traditional name: 1,3-dimethoxy-5-pentylbenzene
• Synonyms: 1,3-Dimethoxy-5-pentyl-benzene; 1,3-Dimethoxy-5-pentylbenzene; 3,5-Dimethoxyamylbenzene; 5-Pentylresorcinol Dimethyl Ether; Di-O-methylolivetol; Olivetol Dimethyl Ether

Database IDs

• CAS Number: 22976-40-5
• PubChem SID: 164231774
• PubChem CID: 524886

CALCULATED PROPERTIES

• Polarizability: 24.500357 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9495993
• LogD (pH = 7.4): 3.9495993
• Log P: 3.9495993
• Molar Refractivity: 62.4296 cm^3

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - O533010

An intermediate in various syntheses of tetrahydrocannabinol.

REFERENCES

• Bailey, K., et al.: Biochem. Pharmacol., 22, 2780 (1973)
• Poldy, J., et al.: Org. Biomol. Chem., 7, 4296 (1973)