1.0
2010-04-08 22:08:08 UTC
2015-07-20 22:23:27 UTC
FDB008545
2-Acetylpyrazine
Flavouring ingredient. Component of roasted sesame seed aroma
1-(2-Pyrazinyl)-ethanone
1-(2-Pyrazinyl)ethanone
1-Pyrazin-2-ylethan-1-one
1-Pyrazinyl-ethanone
1-Pyrazinylethanone
Acetylpyrazine
Ethanone, 1-(2-pyrazinyl)-
Ethanone, 1-pyrazinyl-
Ethanone, l-pyrazinyl-
FEMA 3126
Ketone, methyl pyrazinyl
L-Pyrazinyl-ethanone
Methyl pyrazinyl ketone
Pyrazin-1-ylethan-1-one
Pyrazine der.
C6H6N2O
122.1246
122.048012824
1-(pyrazin-2-yl)ethan-1-one
acetylpyrazine
22047-25-2
CC(=O)C1=CN=CC=N1
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
DBZAKQWXICEWNW-UHFFFAOYSA-N
belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
Aryl alkyl ketones
Organic compounds
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Aromatic heteromonocyclic compounds
Azacyclic compounds
Heteroaromatic compounds
Hydrocarbon derivatives
Organic oxides
Organonitrogen compounds
Organopnictogen compounds
Pyrazines
Aromatic heteromonocyclic compound
Aryl alkyl ketone
Azacycle
Heteroaromatic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Pyrazine
logp
-0.15
logs
-0.07
solubility
1.05e+02 g/l
melting_point
Mp 75-77°
logp
-0.52
pka_strongest_acidic
14.43
pka_strongest_basic
-0.45
iupac
1-(pyrazin-2-yl)ethan-1-one
average_mass
122.1246
mono_mass
122.048012824
smiles
CC(=O)C1=CN=CC=N1
formula
C6H6N2O
inchi
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
inchikey
DBZAKQWXICEWNW-UHFFFAOYSA-N
polar_surface_area
42.85
refractivity
31.78
polarizability
11.81
rotatable_bond_count
1
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
10844
Specdb::CMs
148494
Specdb::MsIr
4972
Specdb::MsIr
4973
Specdb::NmrOneD
165849
Specdb::NmrOneD
165850
Specdb::NmrOneD
165851
Specdb::NmrOneD
165852
Specdb::NmrOneD
165853
Specdb::NmrOneD
165854
Specdb::NmrOneD
165855
Specdb::NmrOneD
165856
Specdb::NmrOneD
165857
Specdb::NmrOneD
165858
Specdb::NmrOneD
165859
Specdb::NmrOneD
165860
Specdb::NmrOneD
165861
Specdb::NmrOneD
165862
Specdb::NmrOneD
165863
Specdb::NmrOneD
165864
Specdb::NmrOneD
165865
Specdb::NmrOneD
165866
Specdb::NmrOneD
165867
Specdb::NmrOneD
165868
Specdb::MsMs
47865
Specdb::MsMs
47866
Specdb::MsMs
47867
Specdb::MsMs
174213
Specdb::MsMs
174214
Specdb::MsMs
174215
Specdb::MsMs
2337499
Specdb::MsMs
2337500
Specdb::MsMs
2337501
Specdb::MsMs
2629157
Specdb::MsMs
2629158
Specdb::MsMs
2629159
HMDB31861
#<Reference:0x0000555675ebe238>
bitter
bread crust
chip
chocolate
coffee
corn
hazelnut
nutty
popcorn
roast
tomato