Methyl Levulinate - ≥95% , CAS No.624-45-3

CAS: 624-45-3 Cat. No.: N196982 Formula: C₆H₁₀O₃ Molecular Weight: 130.14 Beilstein Registry Number: 3(4)1562 EC Number: 210-846-4

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Overview

Methyl levulinate can be synthesized from glucose in the presence of a few drops of dilute sulfuric acid in methanol.
Methyl levulinate can undergo Meerwein–Ponndorf–Verley (MPV) reduction in the presence of lewis acid zeolite like Hf-beta to give 4-hydroxypentanoates.

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Pubchem Sid

504754370

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754370

Canonical Smiles

CC(=O)CCC(=O)OC

IUPAC Name

methyl 4-oxopentanoate

InChIKey

UAGJVSRUFNSIHR-UHFFFAOYSA-N

INCHI

1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3

Isomeric SMILES

CC(=O)CCC(=O)OC

Molecular Weight

130.14

Beilstein

3(4)1562

Reaxy-Rn

1754008

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754008&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 methyl esters Methyl esters Ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Fatty acid methyl ester - Fatty acid ester - Fatty acyl - Methyl ester - 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: It is soluble in ethanol, ether, acetone and benzene.
• Refractive Index: 1.42
• Flash Point(°C): 72 °C
• Boil Point(°C): 196 °C
• Melt Point(°C): 193-195 °C
• Molecular Weight: 130.139 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 130.063 Da
• Monoisotopic Mass: 130.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 117.000
• 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 ≥95% 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 624-45-3, the molecular formula is C6H10O3, and the molecular weight is 130.14 g/mol. InChIKey UAGJVSRUFNSIHR-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.