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

• ChemBase ID: 176957
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: C1CC(=NC1)C(=O)CC
• Canonical SMILES: CCC(=O)C1=NCCC1
• InChI: InChI=1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3
• InChIKey: OVNCGQSYSSYBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 133447-37-7
• PubChem SID: 164232867
• PubChem CID: 529251

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 - P827800

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)