Ethyl Levulinate - ≥99% , CAS No.539-88-8

CAS: 539-88-8 Cat. No.: E117674 Molecular Weight: 144.17 Beilstein Registry Number: 507641 EC Number: 208-728-2

GRADE & PURITY ≥99%

Synonyms

CAS-539-88-8 | ETHYL LEVULINATE | Ethyl4-oxopentanoate | Ethyl levulinate, 99% | BCP30245 | ETHYL LEVULINATE [FCC] | Ethyl levulinate, >=98%, FCC, FG | ethyllevulinate | Ethyl 4-ketovalerate | ETHYL LEVULINATE [MI] | NSC 24876 | Pentanoic acid, 4-oxo-, et

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CAS-539-88-8 | ETHYL LEVULINATE | Ethyl4-oxopentanoate | Ethyl levulinate, 99% | BCP30245 | ETHYL LEVULINATE [FCC] | Ethyl levulinate, >=98%, FCC, FG | ethyllevulinate | Ethyl 4-ketovalerate | ETHYL LEVULINATE [MI] | NSC 24876 | Pentanoic acid, 4-oxo-, et

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181210
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181210
• Canonical Smiles: CCOC(=O)CCC(=O)C
• IUPAC Name: ethyl 4-oxopentanoate
• InChIKey: GMEONFUTDYJSNV-UHFFFAOYSA-N
• INCHI: 1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
• Isomeric SMILES: CCOC(=O)CCC(=O)C
• WGK Germany: 2
• RTECS: OI1700000
• Molecular Weight: 144.17
• Beilstein: 507641
• Reaxy-Rn: 507641
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507641&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: Gamma-keto acids and derivatives
• Alternative Parents: Fatty acid esters Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Fatty acid ester - Fatty acyl - 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 gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 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: Soluble in water.
• Refractive Index: 1.422
• Flash Point(°F): 201.2 °F
• Flash Point(°C): 94°C
• Boil Point(°C): 93-94°C
• Molecular Weight: 144.170 g/mol
• XLogP3: 0.100
• 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

References

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