1.0
2011-09-21 00:05:31 UTC
2015-10-09 22:28:24 UTC
FDB021937
Methylacetoacetic acid
Methylacetoacetic acid has been identified in the urine of patients with an inherited deficiency of propionyl-CoA carboxylase (PMID 630060), and after isoleucine loading in the diagnosis of 2-methylacetoacetyl-CoA thiolase deficiency. (PMID 1861461) [HMDB]
1-Methoxybutane-1,3-dione
3-oxo-Butanoate
3-oxo-Butanoic acid
3-oxo-Butanoic acid methyl ester
3-Oxobutanoate
3-Oxobutanoic acid
3-Oxobutanoic acid methyl ester
3-Oxobutyric acid methyl ester
Acetoacetate methyl ester
Acetoacetic acid methyl ester
Acetoacetic methyl ester
Methyl 3-oxobutanoate
Methyl 3-oxobutanoic acid
Methyl 3-oxobutyrate
Methyl acetoacetate
Methyl acetylacetate
Methyl acetylacetonate
C5H8O3
116.1152
116.047344122
methyl 3-oxobutanoate
methyl acetoacetate
105-45-3
COC(=O)CC(C)=O
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
WRQNANDWMGAFTP-UHFFFAOYSA-N
belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
Beta-keto acids and derivatives
Organic compounds
Organic acids and derivatives
Keto acids and derivatives
Beta-keto acids and derivatives
Aliphatic acyclic compounds
1,3-dicarbonyl compounds
Fatty acid methyl esters
Hydrocarbon derivatives
Ketones
Methyl esters
Monocarboxylic acids and derivatives
Organic oxides
1,3-dicarbonyl compound
Aliphatic acyclic compound
Beta-keto acid
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Fatty acid methyl ester
Fatty acyl
Hydrocarbon derivative
Ketone
Methyl ester
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Liquid
logp
-0.29
logs
0.07
solubility
1.37e+02 g/l
logp
0.14
pka_strongest_acidic
10.28
pka_strongest_basic
-7
iupac
methyl 3-oxobutanoate
average_mass
116.1152
mono_mass
116.047344122
smiles
COC(=O)CC(C)=O
formula
C5H8O3
inchi
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
inchikey
WRQNANDWMGAFTP-UHFFFAOYSA-N
polar_surface_area
43.37
refractivity
27.31
polarizability
11.27
rotatable_bond_count
3
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
402
Specdb::MsIr
403
Specdb::NmrTwoD
1270
Specdb::NmrOneD
1327
Specdb::NmrOneD
6562
Specdb::NmrOneD
6563
Specdb::NmrOneD
6564
Specdb::NmrOneD
6565
Specdb::NmrOneD
6566
Specdb::NmrOneD
6567
Specdb::NmrOneD
6568
Specdb::NmrOneD
6569
Specdb::NmrOneD
6570
Specdb::NmrOneD
6571
Specdb::NmrOneD
6572
Specdb::NmrOneD
6573
Specdb::NmrOneD
6574
Specdb::NmrOneD
6575
Specdb::NmrOneD
6576
Specdb::NmrOneD
6577
Specdb::NmrOneD
6578
Specdb::NmrOneD
6579
Specdb::NmrOneD
6580
Specdb::NmrOneD
6581
Specdb::CMs
21918
Specdb::CMs
27189
Specdb::CMs
27280
Specdb::CMs
27793
Specdb::CMs
28108
Specdb::CMs
28150
Specdb::CMs
99557
Specdb::CMs
99558
Specdb::CMs
99559
Specdb::CMs
99560
Specdb::CMs
99561
Specdb::CMs
135938
Specdb::CMs
143672
Specdb::MsMs
528
Specdb::MsMs
529
Specdb::MsMs
530
Specdb::MsMs
4015
Specdb::MsMs
4016
Specdb::MsMs
4017
Specdb::MsMs
4018
Specdb::MsMs
4019
Specdb::MsMs
314677
Specdb::MsMs
314678
Specdb::MsMs
314679
Specdb::MsMs
360475
Specdb::MsMs
360476
Specdb::MsMs
360477
Specdb::MsMs
2796986
Specdb::MsMs
2796987
Specdb::MsMs
2796988
Specdb::MsMs
2881568
Specdb::MsMs
2881569
Specdb::MsMs
2881570
HMDB00310
#<Reference:0x00005556759f85c8>
#<Reference:0x00005556759f8410>
#<Reference:0x00005556759f8258>
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823
citrus
fresh
fruity
green