Methyl 4,4-dimethoxy-3-oxobutanoate - ≥97% , CAS No.60705-25-1

CAS: 60705-25-1 Cat. No.: M194158 Molecular Weight: 176.17

GRADE & PURITY ≥97%

Synonyms

methyl 4,4-dimethoxyactoacetate | 4,4-Dimethoxy-3-oxo-butyric acid methyl ester | BB 0260056 | methyl 4, 4-dimethoxyacetoacetate | Methyl-4,4-(dimethoxy)acetoacetate | DS-4324 | PJYQRBMGZRVNSQ-UHFFFAOYSA-N | MFCD09840950 | Methyl 4,4-dimethoxy-3-oxobutano

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

methyl 4, 4-dimethoxyactoacetate | 4, 4-Dimethoxy-3-oxo-butyric acid methyl ester | BB 0260056 | methyl 4, 4-dimethoxyacetoacetate | Methyl-4, 4-(dimethoxy)acetoacetate | DS-4324 | PJYQRBMGZRVNSQ-UHFFFAOYSA-N | MFCD09840950 | Methyl 4, 4-dimethoxy-3-oxobutano

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(C(=O)CC(=O)OC)OC
• IUPAC Name: methyl 4,4-dimethoxy-3-oxobutanoate
• InChIKey: PJYQRBMGZRVNSQ-UHFFFAOYSA-N
• INCHI: 1S/C7H12O5/c1-10-6(9)4-5(8)7(11-2)12-3/h7H,4H2,1-3H3
• Isomeric SMILES: COC(C(=O)CC(=O)OC)OC
• Molecular Weight: 176.17
• Reaxy-Rn: 1780572
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1780572&ln=

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 Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - 1,3-dicarbonyl compound - Methyl ester - Carboxylic acid ester - Ketone - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Aldehyde - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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

Chemical and Physical Properties

• Molecular Weight: 176.170 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 176.068 Da
• Monoisotopic Mass: 176.068 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 161.000
• 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