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

• ChemBase ID: 125242
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: CC(=O)C1=NCCC1
• Canonical SMILES: CC(=O)C1=NCCC1
• InChI: InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3
• InChIKey: DQBQWWSFRPLIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-pyrrol-5-yl)ethan-1-one
• IUPAC Traditional name: 2-acetyl-1-pyrroline
• Synonyms: 2-Acetyl-1-pyrroline; 2-Acetyl-1-pyrroline; 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone; 2-Acetyl-4,5-dihydro-3H-pyrrole; 2-Acetyl-1-pyrroline, 10% w/w in DCM

Database IDs

• CAS Number: 85213-22-5
• PubChem SID: 162219592
• PubChem CID: 522834
• CHEBI ID: 67125
• Chemspider ID: 456071
• MeSH Name: 2-Acetyl-1-pyrroline
• Unique Ingredient Identifier: IGC0W6LY94
• Wikipedia Title: 2-Acetyl-1-pyrroline

CALCULATED PROPERTIES

• Acid pKa: 18.440199
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.85079753
• LogD (pH = 7.4): 0.8587378
• Log P: 0.85884005
• Molar Refractivity: 31.3899 cm^3
• Polarizability: 11.856593 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow to Orange Liquid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A187650

It is isolated from rice and identified as the compound responsible for the flavor and aroma of scented rice after cooking.Please note that the packsizes reflect the amount of solution, not the amount of material in solution.

REFERENCES

• Buttery, R., et al.: J. Agric. Food Chem., 36, 1006 (1988)
• Costello, P., et al.: J. Agric. Food Chem., 50, 7079 (1988)
• Park, D., et al.: Food Chem., 99, 538 (1988)