1.0
2010-04-08 22:14:47 UTC
2019-11-26 03:18:28 UTC
FDB020088
2-Acetyl-1-methylpyrrole
Flavouring ingredient
1-(1-Methyl-1H-pyrrol-2-yl)-ethanone
1-(1-Methyl-1H-pyrrol-2-yl)ethanone
1-(1-Methylpyrrol-2-yl)ethanone
1-methyl-2-acetylpyrrole
1H-Pyrrole, 1-methyl-2-acetyl
2-Acetyl-1-methylpyrrole
2-Acetyl-N-methylpyrrole
Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-
FEMA 3184
Ketone, methyl 1-methylpyrrol-2-yl
Methyl 1-methylpyrrol-2-yl ketone
N-Methyl-2-acetylpyrrole
C7H9NO
123.1525
123.068413915
1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one
2-acetyl-1-methylpyrrole
932-16-1
CN1C=CC=C1C(C)=O
InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
NZFLWVDXYUGFAV-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
N-methylpyrroles
Organic oxides
Organonitrogen compounds
Organopnictogen compounds
Aromatic heteromonocyclic compound
Aryl alkyl ketone
Azacycle
Heteroaromatic compound
Hydrocarbon derivative
N-methylpyrrole
Organic nitrogen compound
Organic oxide
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Pyrrole
Substituted pyrrole
aromatic ketone
methyl ketone
pyrroles
logp
0.68
logs
-1.94
solubility
1.42e+00 g/l
logp
0.75
pka_strongest_acidic
16.63
pka_strongest_basic
-7.8
iupac
1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one
average_mass
123.1525
mono_mass
123.068413915
smiles
CN1C=CC=C1C(C)=O
formula
C7H9NO
inchi
InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
inchikey
NZFLWVDXYUGFAV-UHFFFAOYSA-N
polar_surface_area
22
refractivity
35.99
polarizability
13.31
rotatable_bond_count
1
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
24330
Specdb::CMs
160239
Specdb::MsIr
8934
Specdb::MsIr
8935
Specdb::MsMs
11708
Specdb::MsMs
11709
Specdb::MsMs
11710
Specdb::MsMs
18380
Specdb::MsMs
18381
Specdb::MsMs
18382
Specdb::MsMs
2365699
Specdb::MsMs
2365700
Specdb::MsMs
2365701
Specdb::MsMs
2597017
Specdb::MsMs
2597018
Specdb::MsMs
2597019
Specdb::NmrOneD
40042
Specdb::NmrOneD
40043
Specdb::NmrOneD
40044
Specdb::NmrOneD
40045
Specdb::NmrOneD
40046
Specdb::NmrOneD
40047
Specdb::NmrOneD
40048
Specdb::NmrOneD
40049
Specdb::NmrOneD
40050
Specdb::NmrOneD
40051
Specdb::NmrOneD
40052
Specdb::NmrOneD
40053
Specdb::NmrOneD
40054
Specdb::NmrOneD
40055
Specdb::NmrOneD
40056
Specdb::NmrOneD
40057
Specdb::NmrOneD
40058
Specdb::NmrOneD
40059
Specdb::NmrOneD
40060
Specdb::NmrOneD
40061
HMDB40360
#<Reference:0x00005556760397c0>
Asparagus
Type 1
specific
Asparagus officinalis
4686
earthy