8-(2H3)methyl(8,9,9,9-2H4)nonanal

• ChemBase ID: 174096
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: C(CCCCCCC=O)(C)C
• Canonical SMILES: O=CCCCCCCC(C)C
• InChI: InChI=1S/C10H20O/c1-10(2)8-6-4-3-5-7-9-11/h9-10H,3-8H2,1-2H3
• InChIKey: WDMOXLRWVGEXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(^2H₃)methyl(8,9,9,9-^2H₄)nonanal
• IUPAC Traditional name: 8-(^2H₃)methyl(8,9,9,9-^2H₄)nonanal
• Synonyms: 8-Methylnonanal-d7

Database IDs

• PubChem SID: 164230006
• PubChem CID: 71750513

CALCULATED PROPERTIES

• Acid pKa: 15.555512
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.273005
• LogD (pH = 7.4): 3.273005
• Log P: 3.273005
• Molar Refractivity: 48.4998 cm^3
• Polarizability: 19.23295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M325612

Labelled 8-Methylnonanal (M325610). A flavor compound from orange essence oil.

REFERENCES

• Shaw, P., et al.: J. Agric. Food Chem., 27, 246 (1979)
• Swaine, R., et al.: Perf. Flav., 13, 2 (1979)
• Weyerstahl, P., et al.: Flav. Fragr. J., 14, 225 (1979)