1.0
2010-04-08 22:14:43 UTC
2015-07-21 06:41:18 UTC
FDB019986
Ethyl 3-oxo-3-phenylpropanoate
Flavouring ingredient
1-Ethoxy-3-phenylpropane-1,3-dione
3-oxo,3-PHENYL-propanoIC ACID,ethyl ester
Acetic acid, benzoyl-, ethyl ester
Benzenepropanoic acid, beta-oxo-, ethyl ester
Benzoylacetic acid ethyl ester
Benzoylacetic acid, ethyl ester
Ethyl 3-oxo-3-phenylpropanoate
Ethyl 3-oxo-3-phenylpropionate
Ethyl 3-phenyl-3-oxopropanoate
Ethyl benzoyl acetate
Ethyl benzoylacetate
Ethyl beta-oxobenzenepropanoate
FEMA 2423
C11H12O3
192.2112
192.07864425
ethyl 3-oxo-3-phenylpropanoate
ethyl benzoylacetate
94-02-0
CCOC(=O)CC(=O)C1=CC=CC=C1
InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
GKKZMYDNDDMXSE-UHFFFAOYSA-N
belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Alkyl-phenylketones
Organic compounds
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Aromatic homomonocyclic compounds
1,3-dicarbonyl compounds
Aryl alkyl ketones
Benzoyl derivatives
Beta-keto acids and derivatives
Carboxylic acid esters
Fatty acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
1,3-dicarbonyl compound
Alkyl-phenylketone
Aromatic homomonocyclic compound
Aryl alkyl ketone
Benzenoid
Benzoyl
Beta-keto acid
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Fatty acyl
Hydrocarbon derivative
Keto acid
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Liquid
logp
1.71
logs
-2.48
solubility
6.34e-01 g/l
melting_point
<0 oC
logp
1.93
pka_strongest_acidic
10.81
pka_strongest_basic
-7
iupac
ethyl 3-oxo-3-phenylpropanoate
average_mass
192.2112
mono_mass
192.07864425
smiles
CCOC(=O)CC(=O)C1=CC=CC=C1
formula
C11H12O3
inchi
InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
inchikey
GKKZMYDNDDMXSE-UHFFFAOYSA-N
polar_surface_area
43.37
refractivity
52.32
polarizability
19.61
rotatable_bond_count
5
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
8872
Specdb::MsIr
8873
Specdb::CMs
25515
Specdb::CMs
158911
Specdb::MsMs
75636
Specdb::MsMs
75637
Specdb::MsMs
75638
Specdb::MsMs
135318
Specdb::MsMs
135319
Specdb::MsMs
135320
Specdb::MsMs
2339892
Specdb::MsMs
2339893
Specdb::MsMs
2339894
Specdb::MsMs
2626478
Specdb::MsMs
2626479
Specdb::MsMs
2626480
HMDB40268
#<Reference:0x0000555675fac3c0>
acetophenone
bitter
cherry
fruity
sweet