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105-45-3,MFCD00008784
Catalog No.:AA003RWC
105-45-3 | Methyl 3-oxobutanoate
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25g
99%(GC)
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$31.00
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100g
99%(GC)
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500g
99%(GC)
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  • Technical Information
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Technical Information
Catalog Number:
AA003RWC
Chemical Name:
Methyl 3-oxobutanoate
CAS Number:
105-45-3
Molecular Formula:
C5H8O3
Molecular Weight:
116.1152
MDL Number:
MFCD00008784
IUPAC Name:
methyl 3-oxobutanoate
InChI:
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChI Key:
WRQNANDWMGAFTP-UHFFFAOYSA-N
SMILES:
COC(=O)CC(=O)C
EC Number:
203-299-8
UNII:
CW4I82QAX1
RTECS Number:
AK5775000
UN Number:
1993
Properties
Computed Properties
 
Complexity:
106  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
116.047g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
116.116g/mol
Monoisotopic Mass:
116.047g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0

Synonyms
 
acetoacetic acid methyl ester 
methyl 3-oxobutanoate 
3-Oxobutanoic acid methyl ester 
Methyl acetoacetate, produced by Wacker Chemie AG, Burghausen, Germany, >=99.0% (GC) 
34136-04-4 
3-oxobutanoate 
3-Oxo-butanoate 
3-oxobutanoic acid 
Actoactate de mthyle 
3-oxo-butanoic acid 
2-Methylacetoacetic acid 
MAE (CHRIS Code) 
(-)-Gallocatechin gallate 
Methyl acetylacetate 
C5H8O3 
CID7757 
C5-H8-O3 
AR-1E3844 
NA1993 
UN1993 
Methyl Acetoacetate 98% for synthesis 500ml 
MAA 
5349-69-9 
Methyl acetylacetonate 
Acetoacetic methyl ester 
Acetoacetic acid, methyl ester 
1-Methoxybutane-1,3-dione 
UNII-CW4I82QAX1 
methyl aceto acetate 
Methylester kyseliny acetoctove 
CCRIS 2302 
methyl acetoacetate 
Methylacetoacetic acid 
3-Oxobutyric Acid Methyl Ester 
HSDB 1083 
EINECS 203-299-8 
Methylester kyseliny acetoctove [Czech] 
CW4I82QAX1 
AI3-06000 
3-Oxbutanoic acid methyl ester 
3-oxo-butyric acid methyl ester 
3-oxo-Butanoic acid methyl ester 
METHYL ACETOACETATE 
WRQNANDWMGAFTP-UHFFFAOYSA-N 
MFCD00008784 
Methyl acetoacetate, 99+% 
methyl acetoactate 
methylaceto acetate 
MeCOCH2COOMe 
methyl-3-oxobutanoate 
methyl 3-oxo-butyrate 
acetoacetic acid methyl 
PubChem24182 
Methyl 3-oxobutanoate 
Acetoacetate methyl ester 
AC1L1PHF 
Methyl 3-oxobutanoic acid 
ACMC-1BRZ6 
DSSTox_CID_6716 
EC 203-299-8 
AC1Q1K3W 
AC1Q43ZL 
SCHEMBL1162 
DSSTox_RID_78197 
105-45-3 
DSSTox_GSID_26716 
Acetoacetic acid-methyl ester 
KSC492K2B 
Methyl acetoacetate, >=99% 
aceto-acetic acid methyl ester 
methyl 3-oxidanylidenebutanoate 
CHEMBL3186053 
DTXSID9026716 
CTK3J2520 
3-oxobutanoic acid, methyl ester 
Acetoacetic acid methyl ester 
KS-00000UO7 
ZINC5159232 
Tox21_200162 
ANW-15226 
BBL011420 
SBB060889 
STL146527 
AKOS000118978 
MCULE-1265364784 
RP19218 
Methylacetoacetate 
RTR-033935 
TRA0004524 
Methyl acetoacetate, analytical standard 
NCGC00248545-01 
NCGC00257716-01 
AJ-53364 
AK158902 
AN-24714 
CAS-105-45-3 
CJ-12476 
Methyl 3-oxobutyrate 
LS-13059 
SC-65271 
Methyl acetoacetate, ReagentPlus(R), 99% 
ST2407218 
TR-033935 
A0650 
FT-0621778 
ST51046987 
75173-EP2272829A2 
75173-EP2295411A1 
Butanoic acid, 3-oxo-, methyl ester 
75173-EP2295438A1 
75173-EP2308838A1 
A801244 
Methyl acetoacetate, Lonza quality, >=99% (GC) 
I14-2682 
J-001423 
J-522584 
Methyl acetoacetate, Vetec(TM) reagent grade, 98% 
F0001-0105 
InChI=1/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H 
Literature

Title: E versus Z diazeniumdiolation of acetoacetate-derived carbanions.

Journal: The Journal of organic chemistry 20120907

Title: Determination of deoxynivalenol and nivalenol by liquid chromatography and fluorimetric detection with on-line chemical post-column derivatization.

Journal: Talanta 20120815

Title: Potential hazards to embryo implantation: A human endometrial in vitro model to identify unwanted antigestagenic actions of chemicals.

Journal: Toxicology and applied pharmacology 20120501

Title: dl-Methyl 4-(4-meth-oxy-phen-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20120301

Title: Engineering yield and rate of reductive biotransformation in Escherichia coli by partial cyclization of the pentose phosphate pathway and PTS-independent glucose transport.

Journal: Applied microbiology and biotechnology 20120201

Title: Chlorine dioxide-iodide-methyl acetoacetate oscillation reaction investigated by UV-vis and online FTIR spectrophotometric method.

Journal: TheScientificWorldJournal 20120101

Title: Eutectic salt catalyzed environmentally benign and highly efficient Biginelli reaction.

Journal: TheScientificWorldJournal 20120101

Title: [HPLC fingerprint analysis of acetoacetate extraction of Polygonum orientale].

Journal: Zhong yao cai = Zhongyaocai = Journal of Chinese medicinal materials 20111101

Title: Methyl 2,2-bis-(2,4-dinitro-phen-yl)ethano-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20111001

Title: A facile four-component sequential protocol in the expedient synthesis of novel 2-aryl-5-methyl-2,3-dihydro-1H-3-pyrazolones in water and their antitubercular evaluation.

Journal: European journal of medicinal chemistry 20110901

Title: Dimethyl 4-(4-hy-droxy-phen-yl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20110901

Title: Cystic fibrosis: a new target for 4-Imidazo[2,1-b]thiazole-1,4-dihydropyridines.

Journal: Journal of medicinal chemistry 20110609

Title: Dimethyl 2-(3-chloro-phen-yl)-6-hy-droxy-6-methyl-4-(methyl-amino)-cyclo-hex-3-ene-1,3-dicarboxyl-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20110601

Title: Biomimetic synthesis of hyperolactones.

Journal: The Journal of organic chemistry 20110520

Title: Chiral recognition at one-dimensional metal-organic coordination networks initiates the ordering of prochiral catalytic reagent methylacetoacetate on Au{111}.

Journal: Langmuir : the ACS journal of surfaces and colloids 20110301

Title: Methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro-[indoline-3,4'-pyran]-3'-carboxyl-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20110101

Title: Methyl 5'-(2-hy-droxy-phen-yl)-4',5',6',7'-tetra-hydro-spiro-[2H-1-benzopyran-2,7'-1,2,4-triazolo[1,5-a]pyrimidine]-3-carboxyl-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20110101

Title: Methyl 4-(4-meth-oxy-phen-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20101101

Title: Dimethyl 4-(3,4-dimethoxy-phen-yl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20100601

Title: Methyl 4,6-bis-(4-fluoro-phen-yl)-2-oxo-cyclo-hex-3-ene-1-carboxyl-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20100401

Title: Dimethyl 4-(3-hydroxy-phen-yl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20100401

Title: Tris(methyl 3-oxobutanoato-κO,O')aluminium(III).

Journal: Acta crystallographica. Section E, Structure reports online 20091201

Title: 4-(2-Hydroxy-benzyl-idene)-3-methyl-isoxazol-5(4H)-one.

Journal: Acta crystallographica. Section E, Structure reports online 20091201

Title: (Z)-4-[4-(Dimethyl-amino)benzyl-idene]-3-methyl-isoxazol-5(4H)-one.

Journal: Acta crystallographica. Section E, Structure reports online 20091201

Title: Metabolomics for biotransformations: Intracellular redox cofactor analysis and enzyme kinetics offer insight into whole cell processes.

Journal: Biotechnology and bioengineering 20091001

Title: Propionate analogues of zearalenone bind to Hsp90.

Journal: Chembiochem : a European journal of chemical biology 20090904

Title: Fe(ClO4)3 x 6H2O: a mild and efficient catalyst for one-pot three component synthesis of beta-acetamido carbonyl compounds under solvent-free conditions.

Journal: Molecular diversity 20090801

Title: Synthesis and biological evaluation of a phosphonate analog of the natural acetyl cholinesterase inhibitor cyclophostin.

Journal: The Journal of organic chemistry 20081107

Title: Physiological and biochemical effects of allelochemical ethyl 2-methyl acetoacetate (EMA) on cyanobacterium Microcystis aeruginosa.

Journal: Ecotoxicology and environmental safety 20081001

Title: (Z)-Methyl 3-(4-ethoxy-anilino)but-2-enoate.

Journal: Acta crystallographica. Section E, Structure reports online 20080601

Title: Development of novel detection reagent for simple and sensitive determination of trace amounts of formaldehyde and its application to flow injection spectrophotometric analysis.

Journal: Analytica chimica acta 20080407

Title: Dimethyl 4-(4-formyl-phen-yl)-2,6-di-methyl-1,4-dihydro-pyridine-3,5-dicar-boxyl-ate.

Journal: Acta crystallographica. Section E, Structure reports online 20080101

Title: Total synthesis of (+)-acutiphycin.

Journal: The Journal of organic chemistry 20071207

Title: Continuous asymmetric ketone reduction processes with recombinant Escherichia coli.

Journal: Journal of biotechnology 20071201

Title: [Effects of allelochemical EMA from reed on the production and release of cyanotoxins in Microcystis aeruginosa].

Journal: Huan jing ke xue= Huanjing kexue 20070901

Title: Cyclic and acyclic products from the reactions between methyl 3-oxobutanoate and arylhydrazines.

Journal: Acta crystallographica. Section C, Crystal structure communications 20070801

Title: [Effects of allelochemical EMA isolated from Phragmites communis on algal cell membrane lipid and ultrastructure].

Journal: Huan jing ke xue= Huanjing kexue 20070701

Title: Probing the effects of microwave irradiation on enzyme-catalysed organic transformations: the case of lipase-catalysed transesterification reactions.

Journal: Organic & biomolecular chemistry 20070407

Title: Total synthesis, molecular editing and evaluation of a tripyrrolic natural product: the case of 'butylcycloheptylprodigiosin'.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20070101

Title: Pechmann reaction promoted by boron trifluoride dihydrate.

Journal: Molecules (Basel, Switzerland) 20050831

Title: Enantioselective reduction of carbonyl compounds by whole-cell biotransformation, combining a formate dehydrogenase and a (R)-specific alcohol dehydrogenase.

Journal: Applied microbiology and biotechnology 20050301

Title: Peroxynitrite-initiated oxidation of acetoacetate and 2-methylacetoacetate esters by oxygen: potential sources of reactive intermediates in keto acidoses.

Journal: Chemical research in toxicology 20041201

Title: A modular and concise total synthesis of (+/-)-daurichromenic acid and analogues.

Journal: The Journal of organic chemistry 20040528

Title: Rapid assembly of the bicyclo[5.3.1]undecenone core of penostatin F: a successive Diels-Alder/Claisen reaction strategy with an efficient stereochemical relay.

Journal: Organic letters 20040415

Title: Domino Michael-Aldol reactions on 1,4-diarylbut-2-ene-1,4-diones with methyl acetoacetate furnish methyl 2-aroyl-4- hydroxy-6-oxo-4-arylcyclohexane-1-carboxylate derivatives.

Journal: The Journal of organic chemistry 20040402

Title: Ruthenium-catalyzed one-pot double allylation/cycloisomerization of 1,3-dicarbonyl compounds leading to exo-methylenecyclopentanes.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20040105

Title: Catalytic asymmetric Michael reaction of beta-keto esters: effects of the linker heteroatom in linked-BINOL.

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Title: Spectrophotometric and fluorimetric determination of hexamine in pure form and its pharmaceutical formulation.

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Title: A ring-closing metathesis approach toward formal total synthesis of (+)-diplodialide A.

Journal: The Journal of organic chemistry 20030418

Title: First total syntheses of the phytotoxins solanapyrones D and E via the domino Michael protocol.

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Title: Succinate is a preferential metabolic stimulus-coupling signal for glucose-induced proinsulin biosynthesis translation.

Journal: Diabetes 20020801

Title: Reduction of ketones and alkyl iodides by SmI(2) and Sm(II)-HMPA complexes. Rate and mechanistic studies.

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Title: Stereospecific substitution of enantiomerically pure 1-(2-pyridinyl)ethyl methanesulfonate with beta-dicarbony compounds.

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Title: Metal-induced cyclization of thiosemicarbazones derived from beta-keto amides and beta-keto esters: open-chain and cyclized ligands in zinc(II) complexes.

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Title: The first total synthesis of (-)-solanapyrone E based on domino Michael strategy.

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