7-(2H3)methyl-3-methylidene(8,8,8-2H3)octa-1,6-diene

• ChemBase ID: 174886
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: C=CC(=C)CCC=C(C)C
• Canonical SMILES: C=CC(=C)CCC=C(C)C
• InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
• InChIKey: UAHWPYUMFXYFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(^2H₃)methyl-3-methylidene(8,8,8-^2H₃)octa-1,6-diene
• IUPAC Traditional name: 7-(^2H₃)methyl-3-methylidene(8,8,8-^2H₃)octa-1,6-diene
• Synonyms: 7-Methyl-3-methylene-1,6-octadiene-d6; 2-Methyl-6-methylene-2,7-octadiene-d6; 3-Methylene-7-methyl-1,6-octadiene-d6; Myrcene-d6; NSC 406264-d6; β-Geraniolene-d6; β-Myrcene-d6

Database IDs

• CAS Number: 75351-99-4
• PubChem SID: 164230796
• PubChem CID: 46782411

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5371
• LogD (pH = 7.4): 3.5371
• Log P: 3.5371
• Molar Refractivity: 48.379 cm^3
• Polarizability: 18.538834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colourless Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M875302

Found in oil of bay, verbena, hop, etc. Used as an intermediate in the manufacturing of perfume chemicals.

REFERENCES

• Appendino, G., et al.: J. Agric. Food Chem., 51, 6970 (2003)
• Lee, S., et al.: Bioorg. Med. Chem., 11, 4545 (2003)
• Tang, J., et al.: J. Pharm. Pharmacol., 59, 637 (2003)