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Methyl acetoacetate - 10mM in DMSO, high purity , CAS No.105-45-3

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Methyl acetoacetate - 10mM in DMSO, high purity , CAS No.105-45-3

5 Citations

COA

Grade & Purity:

10mM in DMSO

Cas Number: 105-45-3
Molecular Weight: 116.12
Beilstein Registry Number: 506727
EC Number: 203-299-8
PubChem CID: 7757

In stock

Item Number

M420473

Grouped product items
SKU	Size	Availability	Price	Qty
M420473-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$69.90

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Compound libraries (12325) Metabolite (5307)

Basic Description

Synonyms	METHYL ACETOACETATE \| Methyl 3-oxobutanoate \| 105-45-3 \| Methylacetoacetate \| Acetoacetic acid methyl ester \| Methyl acetylacetate \| Methyl 3-oxobutyrate \| Butanoic acid, 3-oxo-, methyl ester \| Methyl acetylacetonate \| 3-Oxobutanoic acid methyl ester \| Acetoacetic methyl est
Specifications & Purity	10mM in DMSO
Storage Temp	Store at -80°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Methyl acetoacetate (MAA) can be used as a reactant for: Transesterification with alcohols by using various catalysts. The synthesis of 4-methylcoumarins with phenol in presence of zinc and I2 as catalysts. Asymmetric heterogeneous hydrogenation reactions by transition metal catalysts.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Keto acids and derivatives
    - Subclass Beta-keto acids and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Keto acids and derivatives
Subclass	Beta-keto acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Beta-keto acids and derivatives
Alternative Parents	Fatty acid methyl esters 1,3-dicarbonyl compounds Methyl esters Ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Beta-keto acid - Fatty acid ester - Fatty acid methyl ester - 1,3-dicarbonyl compound - Fatty acyl - Methyl ester - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound 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.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	methyl 3-oxobutanoate
INCHI	InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChIKey	WRQNANDWMGAFTP-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)OC
Isomeric SMILES	CC(=O)CC(=O)OC
WGK Germany	1
RTECS	AK5775000
UN Number	1993
Packing Group	I
Molecular Weight	116.12
Beilstein	506727
Reaxy-Rn	506727
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506727&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Moisture & light sensitive.
Refractive Index	1.418
Flash Point(°F)	158 °F
Flash Point(°C)	67℃
Boil Point(°C)	169-170°C
Melt Point(°C)	-80°C
Molecular Weight	116.110 g/mol
XLogP3	0.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	116.047 Da
Monoisotopic Mass	116.047 Da
Topological Polar Surface Area	43.400 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	106.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Xianqiang Huang, Sen Liu, Gang Liu, Yiwei Tao, Chenran Wang, Yalin Zhang, Zhen Li, Huaiwei Wang, Zhen Zhou, Guodong Shen, Zechun Xue, Di Sun. (2023) An unprecedented 2-fold interpenetrated lvt open framework built from Zn6 ring seamed trivacant polyoxotungstates used for photocatalytic synthesis of pyridine derivatives. APPLIED CATALYSIS B-ENVIRONMENTAL, 323 (122134).
2. Peilan Luo, Menglin Ye, Wenli Zhou, Pingping Wan, Zhongyun Ma, Zhongxian Qiu, Jilin Zhang, Ru-Shi Liu, Shixun Lian. (2022) Simultaneous construction of impermeable dual-shell stabilizing fluoride phosphors for white light-emitting diodes. CHEMICAL ENGINEERING JOURNAL, 435 (134951).
3. Ming Zhang, Lingyan Liu, Weixing Chang, Jing Li. (2015) Controllable and Reversible Dimple-Shaped Aggregates Induced by Macrocyclic Recognition Effect. LANGMUIR, 31 (50): (13581–13589).
4. Chao Ding, Weili Wei, Hanjun Sun, Jinhua Ding, Jinsong Ren, Xiaogang Qu. (2014) Reduced graphene oxide supported chiral Ni particles as magnetically reusable and enantioselective catalyst for asymmetric hydrogenation. CARBON, 79 (615).
5. He Liu, Shixi Wang, Meng Xu, Kaiyue Zhang, Qian Gao, Hualei Wang, Dongzhi Wei. (2024) Engineering an (R)-selective transaminase for asymmetric synthesis of (R)-3-aminobutanol. BIOORGANIC CHEMISTRY, 146 (107264).

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