Cas no 105-50-0 (Diethyl 3-oxopentanedioate)

Diethyl 3-oxopentanedioate is a versatile dicarboxylic acid derivative that offers high reactivity and stability in various chemical reactions. Its unique structure allows for efficient formation of peptide bonds, while its ethyl ester groups enhance solubility and facilitate purification processes in organic synthesis applications.
Diethyl 3-oxopentanedioate structure
Diethyl 3-oxopentanedioate structure
Product Name:Diethyl 3-oxopentanedioate
CAS No:105-50-0
MF:C9H14O5
MW:202.204463481903
MDL:MFCD00009200
CID:35331
PubChem ID:24850124
Update Time:2026-01-30

Diethyl 3-oxopentanedioate Chemical and Physical Properties

Names and Identifiers

    • Diethyl 3-oxopentanedioate
    • 1,3-ACETONEDICARBOXYLIC ACID DIETHYL ESTER
    • 3-KETOGLUTARIC ACID DIETHYL ESTER
    • 3-OXOGLUTARIC ACID DIETHYL ESTER
    • 3-OXO-PENTANEDIOIC ACID, DIETHY ESTER
    • DIETHYL 1,3-ACETONEDICARBOXYLATE
    • DIETHYL 3-KETOGLUTARATE
    • DIETHYL 3-OXOGLUTARATE
    • DIETHYL ACETONE-1,3-DICARBOXYLATE
    • DIETHYL ACETONEDICARBOXYLATE
    • ETHYL ACETONEDICARBOXYLATE
    • 3-Oxopentanedioic acid, diethyl ester
    • 3-oxo-pentanedioicacidiethylester
    • Butanoic acid, (ethoxycarbonyl)-3-oxo-, ethyl ester
    • Diethyl beta-oxoglutarate
    • Diethyl-3-oxo-pentanedionate
    • Ethyl 3-oxoglutarate
    • Glutaric acid, 3-oxo-, diethyl ester
    • Pentanedioicacid,3-oxo,diethylester
    • 1,5-Diethyl 3-oxopentanedioate
    • Acetonedicarboxylic Acid Diethyl Ester
    • Acetonedicarboxylic Acid Diethyl Ester
    • Diethyl β-ketoglutarate
    • Diethyl-1,3-acetonedicarboxylate
    • Diethyl-3-oxopentaediote
    • Diethyl-3-oxo-pentan
    • Diethyl β-oxoglutarate
    • 3-Oxopentanedioic Acid Diethyl Ester
    • Diethyl -3-oxopentaediote
    • Diethyl1,3-Acetonedicarboxylate
    • DTXSID1059317
    • Diethylacetone-1,3-dicarboxylate
    • Diethyl .beta.-oxoglutarate
    • NSC9013
    • 105-50-0
    • Pentanedioic acid, 3-oxo-, 1,5-diethyl ester
    • Diethyl acetonedicarboxylate (VAN)
    • UNII-Q0CC9NL00V
    • Diethyl 1,3-acetonedicarboxylate, technical, >=90% (GC)
    • GLUTARIC ACID, .BETA.-OXO-, DIETHYL ESTER
    • J-001438
    • NS00023379
    • F0001-0106
    • MFCD00009200
    • A0055
    • NSC 9013
    • CS-W015515
    • SB67313
    • EN300-36016
    • DIETHYL 2-OXOPROPANE-1,3-DICARBOXYLATE
    • Diethyl acetone-1,3-dicarboxylate or 3-Oxo-pentanedioic acid, diethy ester
    • diethyl-3-oxoglutarate
    • FT-0698210
    • EINECS 203-302-2
    • 3-oxo-pentanedioic acid diethyl ester
    • 3-oxo-glutaric acid diethyl ester
    • FT-0624813
    • diethyl-3-oxo- glutarate
    • diethyl 3-oxopentandioate
    • diethyl acetone-dicarboxylate
    • AC-3562
    • Z362599474
    • Acetonedicarboxylic acid, diethyl ester
    • 31096-04-5
    • Diethyl .beta.-ketoglutarate
    • InChI=1/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H
    • Diethyl 1,3-acetonedicarboxylate, 96%
    • Pentanedioic acid, 3-oxo-, diethyl ester
    • Diethyl 1,3-acetone dicarboxylate
    • SCHEMBL155563
    • SY005414
    • STR00630
    • J-520261
    • Q0CC9NL00V
    • .BETA.-KETOGLUTARIC ACID DIETHYL ESTER
    • diethyl-2-oxopropane-1
    • Diethyl acetone dicarboxylate
    • AKOS009156832
    • 2,2-diethyl-3-oxopentanedioate
    • 3-Oxoglutaric acid, diethyl ester
    • HY-W014799
    • NSC-9013
    • AI3-06002
    • STL183290
    • MDL: MFCD00009200
    • Inchi: 1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3
    • InChI Key: ZSANYRMTSBBUCA-UHFFFAOYSA-N
    • SMILES: O(CC)C(CC(CC(=O)OCC)=O)=O
    • BRN: 640146

Computed Properties

  • Exact Mass: 202.08400
  • Monoisotopic Mass: 202.084
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 8
  • Complexity: 199
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 5
  • XLogP3: 0.7
  • Topological Polar Surface Area: 69.7A^2

Experimental Properties

  • Color/Form: Colorless liquid
  • Density: 1.113?g/mL?at 25?°C(lit.)
  • Boiling Point: 250°C(lit.)
  • Flash Point: Fahrenheit: 159.8 ° f < br / > Celsius: 71 ° C < br / >
  • Refractive Index: n20/D 1.440(lit.)
  • Water Partition Coefficient: 10 g/L (20 oC)
  • PSA: 69.67000
  • LogP: 0.46190
  • Sensitiveness: Moisture Sensitive
  • FEMA: 3437
  • Solubility: Insoluble in water, soluble in alcohol, ether and benzene.

Diethyl 3-oxopentanedioate Security Information

  • Prompt:warning
  • Hazard Statement: H227
  • Warning Statement: P210-P280-P403+P235-P501
  • Hazardous Material transportation number:UN 2810
  • WGK Germany:3
  • Hazard Category Code: 36/37/38
  • Safety Instruction: S23-S24/25
  • Hazardous Material Identification: F
  • Safety Term:S24/25
  • Risk Phrases:R36/37/38
  • TSCA:Yes
  • Storage Condition:2-8oC

Diethyl 3-oxopentanedioate Customs Data

  • HS CODE:2942000000
  • Customs Data:

    China Customs Code:

    2918300090

    Overview:

    2918300090 Other aldehydes or ketones without other oxy carboxylic acids(Including anhydrides\Acyl halide\Peroxides, peroxyacids and derivatives of this tax number). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:6.5%.General tariff:30.0%

Diethyl 3-oxopentanedioate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
D107309-100g
Diethyl 3-oxopentanedioate
105-50-0 95%
100g
¥137.90 2023-09-03
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
D107309-25g
Diethyl 3-oxopentanedioate
105-50-0 95%
25g
¥43.90 2023-09-03
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
D107309-500g
Diethyl 3-oxopentanedioate
105-50-0 95%
500g
¥647.90 2023-09-03
SHANG HAI YI EN HUA XUE JI SHU Co., Ltd.
R017522-100g
Diethyl 3-oxopentanedioate
105-50-0 95%
100g
¥151 2023-09-11
SHANG HAI YI EN HUA XUE JI SHU Co., Ltd.
R017522-25g
Diethyl 3-oxopentanedioate
105-50-0 95%
25g
¥39 2023-09-11
TRC
D444595-1g
Diethyl 3-Oxopentanedioate
105-50-0
1g
$ 65.00 2023-09-07
TRC
D444595-5g
Diethyl 3-Oxopentanedioate
105-50-0
5g
$ 69.00 2023-09-07
TRC
D444595-25g
Diethyl 3-Oxopentanedioate
105-50-0
25g
$ 81.00 2023-09-07
TRC
D444595-50g
Diethyl 3-Oxopentanedioate
105-50-0
50g
$110.00 2023-05-18
TRC
D444595-100g
Diethyl 3-Oxopentanedioate
105-50-0
100g
$150.00 2023-05-18

Diethyl 3-oxopentanedioate Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:105-50-0)Diethyl 3-oxopentanedioate
Order Number:A1198725
Stock Status:in Stock
Quantity:1kg
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 02:37
Price ($):158.0
Tiancheng Chemical (Jiangsu) Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:105-50-0)Diethyl 1,3-acetonedicarboxylate
Order Number:LE2976;LE26721153
Stock Status:in Stock
Quantity:25KG,200KG,1000KG
Purity:99%
Pricing Information Last Updated:Friday, 20 June 2025 11:43
Price ($):discuss personally
Suzhou Senfeida Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:105-50-0)Diethyl 1,3-acetonedicarboxylate
Order Number:sfd071
Stock Status:in Stock
Quantity:200kg
Purity:99.9%
Pricing Information Last Updated:Friday, 19 July 2024 14:32
Price ($):discuss personally

Diethyl 3-oxopentanedioate Spectrogram

GC-MS
GC-MS
13C NMR
13C NMR
1H NMR 300 MHz DMSO
1H NMR

Diethyl 3-oxopentanedioate Related Literature

Additional information on Diethyl 3-oxopentanedioate

Diethyl 3-oxopentanedioate (CAS No. 105-50-0): A Comprehensive Overview

Diethyl 3-oxopentanedioate, with the chemical formula C?H?O? and CAS number 105-50-0, is a significant compound in the field of organic chemistry and pharmaceutical research. This ester derivative of pyruvic acid has garnered considerable attention due to its versatile applications in synthetic chemistry, agrochemicals, and medicinal chemistry. The compound's unique structural features, including a β-keto ester moiety, make it a valuable intermediate in the synthesis of various bioactive molecules.

The synthesis of Diethyl 3-oxopentanedioate typically involves the condensation of acetic anhydride with diethyl malonate or through the oxidation of diethyl succinate. Its stability under various reaction conditions and its reactivity with nucleophiles have made it a preferred choice for researchers aiming to develop novel heterocyclic compounds. Recent advancements in green chemistry have also highlighted its role in environmentally friendly synthetic routes, emphasizing its importance in sustainable chemical processes.

In pharmaceutical research, Diethyl 3-oxopentanedioate has been explored for its potential applications in the development of antiviral and anti-inflammatory agents. The β-keto ester group in its structure facilitates various chemical transformations, allowing for the facile introduction of diverse functional groups. This property has been leveraged in the synthesis of peptidomimetics and other therapeutic molecules. For instance, studies have demonstrated its utility in constructing cyclic peptides that exhibit inhibitory activity against certain enzymes implicated in chronic diseases.

Moreover, the compound's role in agrochemical formulations cannot be overstated. It serves as a precursor in the synthesis of herbicides and fungicides, where its structural flexibility allows for the development of compounds with enhanced efficacy and reduced environmental impact. Researchers have been particularly interested in its derivatives that exhibit selective toxicity towards certain plant pathogens, thereby minimizing harm to beneficial crops.

The latest research on Diethyl 3-oxopentanedioate has also delved into its applications in material science. Its ability to form coordination complexes with metal ions has been exploited in the development of catalysts for organic transformations. These metal-organic frameworks (MOFs) have shown promise in facilitating asymmetric synthesis and polymerization reactions, which are crucial for producing high-value materials used in electronics and nanotechnology.

Another area of interest has been the compound's potential as a chiral auxiliary in stereoselective synthesis. The enantiomeric purity of Diethyl 3-oxopentanedioate derivatives has been investigated for their role in producing optically active compounds that are essential in pharmaceuticals and fine chemicals. Techniques such as chiral resolution and asymmetric hydrogenation have been employed to achieve high yields of enantiomerically pure products.

The compound's solubility profile and interaction with biological systems have also been subjects of extensive study. Its moderate solubility in both polar and non-polar solvents makes it adaptable for various formulation needs. Additionally, preliminary toxicological studies suggest that Diethyl 3-oxopentanedioate exhibits low toxicity at typical exposure levels, further enhancing its appeal as a synthetic intermediate.

In conclusion, Diethyl 3-oxopentanedioate (CAS No. 105-50-0) is a multifaceted compound with broad applications across multiple scientific disciplines. Its structural versatility, reactivity, and environmental compatibility position it as a cornerstone molecule in modern chemical research. As advancements continue to emerge, particularly in green chemistry and medicinal sciences, the significance of this compound is expected to grow even further.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:105-50-0)Diethyl 3-oxopentanedioate
A1198725
Purity:99%
Quantity:1kg
Price ($):158.0
Email
Tiancheng Chemical (Jiangsu) Co., Ltd
(CAS:105-50-0)Diethyl 1,3-acetonedicarboxylate
LE2976;LE26721153
Purity:99%/99%
Quantity:25KG,200KG,1000KG/25KG,200KG,1000KG
Price ($):Inquiry/Inquiry
Email