9-(2H3)methyl(9,10,10,10-2H4)decanal

• ChemBase ID: 173502
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: C(CCCCCCCC=O)(C)C
• Canonical SMILES: O=CCCCCCCCC(C)C
• InChI: InChI=1S/C11H22O/c1-11(2)9-7-5-3-4-6-8-10-12/h10-11H,3-9H2,1-2H3
• InChIKey: WFWCBRYYFJNRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(^2H₃)methyl(9,10,10,10-^2H₄)decanal
• IUPAC Traditional name: 9-(^2H₃)methyl(9,10,10,10-^2H₄)decanal
• Synonyms: 9-Methyldecanal-d7

Database IDs

• PubChem SID: 164229412
• PubChem CID: 71750270

CALCULATED PROPERTIES

• Acid pKa: 15.555514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7175736
• LogD (pH = 7.4): 3.7175736
• Log P: 3.7175736
• Molar Refractivity: 53.1008 cm^3
• Polarizability: 21.078753 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M295152

Labelled 9-Methyldecanal (M295150). A compound isolated from lemons (Citrus limon Burm).

REFERENCES

• Lawrence, B., et al.: Perfum. Flavor., 21, 41 (1996)
• Dellacassa, E., et al.: Flav. Fragr. J., 12, 247 (1996)
• Lota, M., et al.: J. Agric. Food Chem., 50, 796 (1996)