5-(2H3)methyl(5,6,6,6-2H4)hexanal

• ChemBase ID: 173781
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: C(CCCC=O)(C)C
• Canonical SMILES: O=CCCCC(C)C
• InChI: InChI=1S/C7H14O/c1-7(2)5-3-4-6-8/h6-7H,3-5H2,1-2H3
• InChIKey: GEKRISJWBAIIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methyl(5,6,6,6-^2H₄)hexanal
• IUPAC Traditional name: 5-(^2H₃)methyl(5,6,6,6-^2H₄)hexanal
• Synonyms: 5-Methylhexan-1-al-d7; 5-Methylhexanal-d7

Database IDs

• CAS Number: 947141-18-6
• PubChem SID: 164229691
• PubChem CID: 11815853

CALCULATED PROPERTIES

• Acid pKa: 15.523816
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.939299
• LogD (pH = 7.4): 1.939299
• Log P: 1.939299
• Molar Refractivity: 34.6968 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M312382

Labelled 5-Methylhexanal (M312380). An intermediate in the synthesis of flavolipids as antitumor agents.

REFERENCES

• Weaver, R., et al.: Bioorg. Med. Chem. Lett., 6, 2405 (1996)
• Bodour, A., et al.: Appl. Environ. Microbiol., 2004, 70, 114 (1996)
• Gardner, R., et al.: J. Med. Chem., 47, 4933 (1996)