Ethyl 5,5-dimethyl-2,4-dioxohexanoate - ≥98% , CAS No.13395-36-3

CAS: 13395-36-3 Cat. No.: E181233 Molecular Weight: 200.2 EC Number: 236-478-4

GRADE & PURITY ≥98%

Synonyms

EINECS 236-478-4 | E1326 | ethyl pivaloylpyruvate | AKOS000210352 | A887989 | MFCD00052319 | Ethyl 5,5-dimethyl-2,4-dioxohexanoate~Trimethylacetopyruvic acid ethyl ester; Pivaloylpyruvic acid ethyl ester | D81907 | DS-16234 | Hexanoic acid, 5,5-dimethyl-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EINECS 236-478-4 | E1326 | ethyl pivaloylpyruvate | AKOS000210352 | A887989 | MFCD00052319 | Ethyl 5, 5-dimethyl-2, 4-dioxohexanoate~Trimethylacetopyruvic acid ethyl ester; Pivaloylpyruvic acid ethyl ester | D81907 | DS-16234 | Hexanoic acid, 5, 5-dimethyl-2

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186178
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186178
• Canonical Smiles: CCOC(=O)C(=O)CC(=O)C(C)(C)C
• IUPAC Name: ethyl 5,5-dimethyl-2,4-dioxohexanoate
• InChIKey: NIMKIMUBJFWPTD-UHFFFAOYSA-N
• INCHI: 1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h5-6H2,1-4H3
• Isomeric SMILES: CCOC(=O)C(=O)CC(=O)C(C)(C)C
• Molecular Weight: 200.2
• Reaxy-Rn: 510374
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=510374&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-Acylpyruvic acids
• Alternative Parents: Fatty acid esters Beta-diketones Alpha-keto acids and derivatives Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 3-acylpyruvic acid - 1,3-diketone - Fatty acid ester - Alpha-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-acylpyruvic acids. These are compounds containing a pyruvic acid substituted at the 3-position by an acyl group.
• 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

• Refractive Index: 1.47
• Flash Point(°C): 107 °C
• Boil Point(°C): 124 °C/13 mmHg
• Molecular Weight: 200.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 200.105 Da
• Monoisotopic Mass: 200.105 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 247.000
• 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