1-(3,4-dihydro-2H-pyrrol-5-yl)(1,2,3-13C3)propan-1-one

• ChemBase ID: 176958
• Molecular Formular: C7H11NO
• Molecular Mass: 128.14630451
• Monoisotopic Mass: 128.09412849
• SMILES: C1CC(=NC1)[13C](=O)[13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2][13C](=O)C1=NCCC1
• InChI: InChI=1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3/i1+1,2+1,7+1
• InChIKey: OVNCGQSYSSYBPO-BTCZPRMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-pyrrol-5-yl)(1,2,3-^1^3C₃)propan-1-one
• IUPAC Traditional name: 1-(4,5-dihydro-3H-pyrrol-2-yl)(1,2,3-^1^3C₃)propan-1-one
• Synonyms: 1-(3,4-Dihydro-2H-pyrrol-5-yl)-1-propanone-13C3; 2-Propionyl-1-pyrroline-13C3DISCONTINUED

Database IDs

• PubChem SID: 164232868
• PubChem CID: 71751792

CALCULATED PROPERTIES

• Acid pKa: 19.015318
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5500579
• LogD (pH = 7.4): 1.5592573
• Log P: 1.5593759
• Molar Refractivity: 36.0168 cm^3
• Polarizability: 13.694504 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P827802

Labelled 2-propyonyl-1-pyrroline. The most powerful naturally occurring Maillard flavors.

REFERENCES

• Buttery, R., et al.: J. Agric. Food Chem., 31, 823 (1983)
• Kodama, Y., et al.: Helv. Chim. Acta, 88, 187 (1983)