Ethyl propionylacetate - ≥97% , CAS No.4949-44-4

CAS: 4949-44-4 Cat. No.: E122416 Formula: C₇H₁₂O₃ Molecular Weight: 144.17 Beilstein Registry Number: 970270 EC Number: 225-593-5

GRADE & PURITY ≥97%

Synonyms

Ethyl 3-oxo-n-valerate|Pentanoic acid, 3-oxo-, ethyl ester|3-Oxovaleric Acid Ethyl Ester|6-bromo quinoline|Valeric acid, 3-oxo-, ethyl ester|ethyl propanylacetate|3-keto-n-valeric acid ethyl ester|3-nitro-4-methylacetophenon|Ethyl-gamma-methylacetoacetate|Ethyl 3-oxovalerate|Ethyl 3-oxopentanoate|ethyl 3-oxo-pentanoate|1-thien-2-ylbutan-1-one|N,N',N''-triaminoguanidine hydrochloride|3-Ketovaleric Acid Ethyl Ester|Ethyl 3-Ketopentanoate|Ethyl propionylacetate|Ethyl Propanoylacetate|ethyl-3-oxopentanoate|3-Oxopentanoic acid ethyl ester|benzyl N-aminocarbamate|Ethyl 3-oxopentanoate #|alpha-methylacetylacetic acid ethyl ester|ACETICACID, 2-(2-PROPEN-1-YLOXY)-, ETHYL ESTER|ethyl propionoylacetate|Aceticacid,2-(2-propen-1-yloxy)-,ethyl ester|1-(2,4,6-Trichlorophenyl)hydrazine|Propionylacetic Acid Ethyl Ester

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Ethyl propionylacetate reacts with tropolone p-toluenesulfonate in the presence of sodium ethoxide to give 3-propionyl-2H-cyclohepta[b]furan-2-one.

Specifications

Synonyms

Ethyl 3-oxo-n-valerate | Pentanoic acid, 3-oxo-, ethyl ester | 3-Oxovaleric Acid Ethyl Ester | 6-bromo quinoline | Valeric acid, 3-oxo-, ethyl ester | ethyl propanylacetate | 3-keto-n-valeric acid ethyl ester | 3-nitro-4-methylacetophenon | Ethyl-gamma-methylacetoacetate | Ethyl 3-oxovalerate | Ethyl 3-oxopentanoate | ethyl 3-oxo-pentanoa Show more

Specifications & Purity

≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

Pubchem Sid

504755308

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755308

Canonical Smiles

CCC(=O)CC(=O)OCC

IUPAC Name

ethyl 3-oxopentanoate

InChIKey

UDRCONFHWYGWFI-UHFFFAOYSA-N

INCHI

1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3

Isomeric SMILES

CCC(=O)CC(=O)OCC

WGK Germany

3

Molecular Weight

144.17

Beilstein

970270

Reaxy-Rn

970270

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=970270&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 esters 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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

• Solubility: Miscible with glacial acetic acid.
• Sensitivity: Heat &air sensitive
• x_refractive_index: 1.422
• x_flash_point_drop_fahrenheit: 172.4 °F
• x_flash_point_drop_centigrade: 77°C(170°F)
• x_boil_point_char: 83-84°C/12mmHg
• Molecular Weight: 144.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4949-44-4, the molecular formula is C7H12O3, and the molecular weight is 144.17 g/mol. InChIKey UDRCONFHWYGWFI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.