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

CAS: 539-88-8 Cat. No.: E117674 Formula: C₇H₁₂O₃ Molecular Weight: 144.17 Beilstein Registry Number: 507641 EC Number: 208-728-2

GRADE & PURITY ≥99%

Synonyms

ETHYL LEVULINATE|Ethyl4-oxopentanoate|ETHYL LEVULINATE [FCC]|ethyllevulinate|Ethyl 4-ketovalerate|ETHYL LEVULINATE [MI]|Pentanoic acid, 4-oxo-, ethyl ester|Ethyl 3-acetylpropionate|Ethyl levulinate (natural)|Levulinic Acid Ethyl Ester|3-Acetylpropionic Acid Ethyl Ester|Ethyl ketovalerate|Ethyl levulate|4-Ketovaleric Acid Ethyl Ester|4-Oxovaleric Acid Ethyl Ester|ethyl 4-oxidanylidenepentanoate|Ethyl laevulinate|4-oxopentanoic acid ethyl ester|4-oxo-pentanoic acid ethyl ester|Ethyl acetylpropanoate|Ethyl 4-oxovalerate|Ethyl 4-oxopentanoate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ETHYL LEVULINATE | Ethyl4-oxopentanoate | ETHYL LEVULINATE [FCC] | ethyllevulinate | Ethyl 4-ketovalerate | ETHYL LEVULINATE [MI] | Pentanoic acid, 4-oxo-, ethyl ester | Ethyl 3-acetylpropionate | Ethyl levulinate (natural) | Levulinic Acid Ethyl Ester | 3-Acetylpropionic Acid Ethyl Ester | Ethyl ketovalerate | Ethyl levulate | 4-Ketovale Show more

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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 539-88-8, the molecular formula is C7H12O3, and the molecular weight is 144.17 g/mol. InChIKey GMEONFUTDYJSNV-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.