4-(2H3)methyl(4,5,5,5-2H4)pentanal

• ChemBase ID: 174090
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C(CCC=O)(C)C
• Canonical SMILES: O=CCCC(C)C
• InChI: InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
• InChIKey: JGEGJYXHCFUMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methyl(4,5,5,5-^2H₄)pentanal
• IUPAC Traditional name: 4-(^2H₃)methyl(4,5,5,5-^2H₄)pentanal
• Synonyms: 4-Methylvaleraldehyde-d7; 4-Methyl-1-pentanal-d7; 4-Methylpentan-1-one-d7; Isocaproaldehyde-d7; Isohexanal-d7; γ-Methylvaleraldehyde-d7; 4-Methylpentanal-d7

Database IDs

• PubChem SID: 164230000
• PubChem CID: 71750512

CALCULATED PROPERTIES

• Acid pKa: 15.447979
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4947304
• LogD (pH = 7.4): 1.4947304
• Log P: 1.4947304
• Molar Refractivity: 30.0958 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M325552

Labelled 4-Methylpentanal (M325550). An intermediate used in the synthesis of Pregabalin (P704800) and related compounds.

REFERENCES

• Posadas, I., et al.: Br. J. Pharmacol., 142, 331 (2004)