Compound: 2-Acetyl-1-pyrroline
SMILES: O=C(C1=NCCC1)C
InChIKey: DQBQWWSFRPLIAX-UHFFFAOYSA-N
Synonyms: 2-Acetyl-1-pyrroline, 85213-22-5, 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone, CHEBI:67125, DTXSID40335080, RefChem:84964, DTXCID40286169, FEMA NO. 4249, IGC0W6LY94, ETHANONE, 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-, 1-(3,4-dihydro-2H-pyrrol-5-yl)ethan-1-one, 2-acetyl-4,5-dihydro-3H-pyrrole, 1-Pyrroline, 2-acetyl, 2-Acetyl-1-pyrroline-13C2  85% (10% w/w in DCM), 2-Acetyl-1-pyrroline, ~10% w/w in Toluene, 5-Acetyl-3,4-dihydro-2H-pyrrole, Ethanone,1-(3,4-dihydro-2H-pyrrol-5-yl)-(9ci), 2-Acetyl-1-pyrroline, 10% w/w in DCM, MFCD09864890, 2-Acetyl-1-pyrolline, SCHEMBL329231, AKOS006312977, MSK160538-100T, DISCONTINUED. Please see A187225, FA172026, DB-076280, NS00121102, 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone #, 2-Acetyl-1-pyrroline, 10 % w/w in m-Xylene, H10253, 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone, 9CI, 2-Acetyl-1-pyrroline, ~10% w/w in Toluene-d8, 2-Acetyl-1-pyrroline, 10per cent w/w in Toluene, Q767025, 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-ETHANONE, 2-Acetyl-1-pyrroline Solution in Toluene, 100ug/mL, 2-Acetyl-4,5-dihydro-3H-pyrrole, 10% w/w in Toluene
Theoretical properties:
molecular_formula: C6H9NO
molecular_weight: 111.14 g/mol
exact_mass: 111.068413911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 8
topological_polar_surface_area: 29.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 182.00 to 183.00 °C. @ 760.00 mm Hg
melting_point: 19.00 °C. @ 760.00 mm Hg
solubility: Soluble in water
Descriptions:
{"pubchem": "2-acetyl-1-pyrroline is a pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions. It has a role as a metabolite, a flavouring agent and a Maillard reaction product. It is a pyrroline, an acylimine and a methyl ketone.", "chebi": "A pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions.", "chembl": null, "wikipedia": "2-Acetyl-1-pyrroline (2AP) is an aroma compound and flavor that gives freshly baked bread, jasmine rice and basmati rice, the herb pandan (Pandanus amaryllifolius), and bread flowers (Vallaris glabra) their customary smell. Many observers describe the smell as similar to \"hot, buttered popcorn\", and it is credited for lending this odor to the scent of binturong (bearcat) urine. Fresh marking fluid (MF) and urine of the tiger (Indian, Amur or Siberian) and Indian leopard also have a strong aroma due to 2AP.\n2AP and its structural homolog, 6-acetyl-2,3,4,5-tetrahydropyridine of similar smell, can be formed by Maillard reactions during heating of food such as the baking of bread dough. Both compounds have odor thresholds below 0.06 ng/L."}