6-(2H3)methyl(6,7,7,7-2H4)heptanal

• ChemBase ID: 173761
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: C(CCCCC=O)(C)C
• Canonical SMILES: O=CCCCCC(C)C
• InChI: InChI=1S/C8H16O/c1-8(2)6-4-3-5-7-9/h7-8H,3-6H2,1-2H3
• InChIKey: LCEHKIHBHIJPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(^2H₃)methyl(6,7,7,7-^2H₄)heptanal
• IUPAC Traditional name: 6-(^2H₃)methyl(6,7,7,7-^2H₄)heptanal
• Synonyms: Isocaprylic Aldehyde-d7; 6-Methylheptanal-d7

Database IDs

• PubChem SID: 164229671
• PubChem CID: 71750370

CALCULATED PROPERTIES

• Acid pKa: 15.552422
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3838677
• LogD (pH = 7.4): 2.3838677
• Log P: 2.3838677
• Molar Refractivity: 39.2978 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M311947

Labelled 6-Methylheptanal (M311945). An intermediate in the synthesis of Butanolide isolated from a marine actinomycete.

REFERENCES

• Pathirana, C., et al.: Tetrahedr. Lett., 32, 7001 (1991)