Methyl acetoacetate(MAA) - Standard for GC, ≥99.5%(GC) , CAS No.105-45-3

CAS: 105-45-3 Cat. No.: M108601 Formule: C₅H₈O₃ Poids moléculaire: 116.12 Beilstein Registry Number: 506727 Numéro CE: 203-299-8

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

CAS-105-45-3 | s3091 | Tox21_200162 | 3-Oxobutyric Acid Methyl Ester | 3-oxo-butyric acid methyl ester | AKOS000118978 | BDBM50502126 | METHYL ACETOACETATE [MI] | InChI=1/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H | Acetoacetate methyl ester | DTXCID706716 | HSDB

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Methyl acetoacetate undergoes asymmetric hydrogenation to form (R)-(-)-methyl-3-hydroxybutyrate in the presence of enantioselective Ni/SiO2 catalysts. It undergoes Pechmann reactions with phenols in various ionic liquids.
Methyl acetoacetate was used in development of a simple and cost effective method for monitoring of trace formaldehyde in air. It was used to study the substrate specificity of NADPH-dependent diacetyl reductase in Escherichia coli.

Specifications

Synonymes

CAS-105-45-3 | s3091 | Tox21_200162 | 3-Oxobutyric Acid Methyl Ester | 3-oxo-butyric acid methyl ester | AKOS000118978 | BDBM50502126 | METHYL ACETOACETATE [MI] | InChI=1/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H | Acetoacetate methyl ester | DTXCID706716 | HSDB

Spécifications et pureté

Standard for GC, ≥99.5%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Standard for GC

Pureté

≥99.5%(GC)

Noms et identifiants

Pubchem Sid

528769416

Sourires canoniques

CC(=O)CC(=O)OC

IUPAC Name

methyl 3-oxobutanoate

InChIKey

WRQNANDWMGAFTP-UHFFFAOYSA-N

INCHI

1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3

Isomères SMILES

CC(=O)CC(=O)OC

WGK Allemagne

1

RTECS

AK5775000

Numéro ONU

1993

Groupe d'emballage

I

Poids moléculaire

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=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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

Data sources

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Easily soluble in water.
• Sensibilité: Moisture sensitive.
• Indice de réfraction: 1.418
• Point d'éclair (°F): 158 °F
• Point d'éclair (°C): 67℃
• Point d'ébullition (°C): 169-170°C
• Point de fusion (°C): -80°C
• Poids moléculaire: 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 Ų
• 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