Diethyl 2-acetylglutarate - ≥97% , CAS No.1501-06-0

CAS: 1501-06-0 Cat. No.: D167435 Formula: C₁₁H₁₈O₅ Molecular Weight: 230.26 EC Number: 216-114-0

GRADE & PURITY ≥97%

Synonyms

BBL027741 | diethyl acetylglutarate | Diethyl 2-acetylpentanedioate # | Diethyl alpha-acetoglutarate | Diethyl 2-acetylglutarate, 98% | 1,5-diethyl 2-acetylpentanedioate | NSC42535 | NSC-42535 | F0001-0535 | AKOS004115455 | dl-Mandelic acid benzyl ester |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

BBL027741 | diethyl acetylglutarate | Diethyl 2-acetylpentanedioate # | Diethyl alpha-acetoglutarate | Diethyl 2-acetylglutarate, 98% | 1,5-diethyl 2-acetylpentanedioate | NSC42535 | NSC-42535 | F0001-0535 | AKOS004115455 | dl-Mandelic acid benzyl ester |

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCC(C(=O)C)C(=O)OCC
• IUPAC Name: diethyl 2-acetylpentanedioate
• InChIKey: NNOGMCQLKMLNPL-UHFFFAOYSA-N
• INCHI: 1S/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
• Isomeric SMILES: CCOC(=O)CCC(C(=O)C)C(=O)OCC
• WGK Germany: 3
• Molecular Weight: 230.26
• Reaxy-Rn: 1371947
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1371947&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 Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Ketone - Carboxylic acid ester - 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

• x_refractive_index: n20/D 1.439 (lit.)
• x_flash_point_drop_fahrenheit: >235.4 °F
• x_flash_point_drop_centigrade: >113 °C
• x_boil_point_char: 154 °C/11 mmHg (lit.)
• Molecular Weight: 230.260 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 230.115 Da
• Monoisotopic Mass: 230.115 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 259.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Refrigerated storage is required to maintain the specified shelf life.

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 1501-06-0, the molecular formula is C11H18O5, and the molecular weight is 230.26 g/mol. InChIKey NNOGMCQLKMLNPL-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.