1,3-dimethoxy-5-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]benzene

• ChemBase ID: 175865
• 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-[(2,2,3,3,4,4,5,5,5-^2H₉)pentyl]benzene
• IUPAC Traditional name: 1,3-dimethoxy-5-[(2,2,3,3,4,4,5,5,5-^2H₉)pentyl]benzene
• Synonyms: 1,3-Dimethoxy-5-pentyl-benzene-d9; 1,3-Dimethoxy-5-pentylbenzene-d9; 3,5-Dimethoxyamylbenzene-d9; 5-Pentylresorcinol Dimethyl Ether-d9; Di-O-methylolivetol-d9; Olivetol Dimethyl Ether-d9

Database IDs

• CAS Number: 137125-91-8
• PubChem SID: 164231775
• PubChem CID: 12346742

CALCULATED PROPERTIES

• 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
• Polarizability: 24.501083 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - O533012

An intermediate in various syntheses of labelled tetrahydrocannabinol.

REFERENCES

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