7-(2H3)methyl(7,8,8,8-2H4)octanal

• ChemBase ID: 174317
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: C(CCCCCC=O)(C)C
• Canonical SMILES: O=CCCCCCC(C)C
• InChI: InChI=1S/C9H18O/c1-9(2)7-5-3-4-6-8-10/h8-9H,3-7H2,1-2H3
• InChIKey: JRPPVSMCCSLJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(^2H₃)methyl(7,8,8,8-^2H₄)octanal
• IUPAC Traditional name: 7-(^2H₃)methyl(7,8,8,8-^2H₄)octanal
• Synonyms: Isononylaldehyde; 7-Methyloctanal

Database IDs

• CAS Number: 49824-43-3
• PubChem SID: 164230227
• PubChem CID: 71750603

CALCULATED PROPERTIES

• Acid pKa: 15.555394
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8284364
• LogD (pH = 7.4): 2.8284364
• Log P: 2.8284364
• Molar Refractivity: 43.8988 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326540

A component of perfumes having citrus or bergamot fragrance.

REFERENCES

• Chalchat, J.C., et al.: Flav. Fragr. J., 3, 69 (1988)