1,3,3-trimethyl(4,6,6-2H3)-2-oxabicyclo[2.2.2]octane

• ChemBase ID: 164769
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C1CC2(OC(C1CC2)(C)C)C
• Canonical SMILES: CC12CCC(CC1)C(O2)(C)C
• InChI: InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
• InChIKey: WEEGYLXZBRQIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethyl(4,6,6-^2H₃)-2-oxabicyclo[2.2.2]octane
• IUPAC Traditional name: 1,3,3-trimethyl(4,6,6-^2H₃)-2-oxabicyclo[2.2.2]octane
• Synonyms: 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane-d3; 1,8-Cineole-d3; 1,8-Epoxy-p-menthane-d3; 2-Oxa-1,3,3-trimethylbicyclo[2.2.2]octane-d3; Cajeputol-d3; Cineol-d3; Cineole-d3; Eucalyptol-d3; Eucalyptole-d3; Eucapur-d3; NSC 6171-d3; Terpan-d3; p-Cineole-d3; 1,8-Cineol-d3

Database IDs

• CAS Number: 470-82-6
• PubChem SID: 162258904
• PubChem CID: 46781028

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3484197
• LogD (pH = 7.4): 2.3484197
• Log P: 2.3484197
• Molar Refractivity: 45.8609 cm^3
• Polarizability: 18.385763 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Alcohol; Chloroform; Ether; Glacial Acetic Acid
• Apperance: Colorless Liquid
• Boiling Point: 176-177°C

DETAILS

Toronto Research Chemicals - C441952

The chief constituent of oil of eucalyptus. Used as pharmaceutic aid (flavor).

REFERENCES

• Jori, et al.: Eur. J. Pharmacol., 9, 362 (1970)
• Maugh, T.H., Science, 218, 278 (1970)