2-Oxovaleric Acid - ≥95%(GC) , CAS No.1821-02-9

CAS: 1821-02-9 Cat. No.: O159954 Summenformel: C₅H₈O₃ Molekulargewicht: 116.12 Beilstein Registry Number: 635884 EG-Nummer: 217-340-2

GRADE & PURITY ≥95%(GC)

Synonyms

Pentanoic acid, 2-oxo- | 2-Oxo-n-valeric acid | 2-Oxopentanoic acid | 2-oxo-pentanoic acid | alpha-Oxovaleric acid | CHEBI:33033 | LS-13052 | 2-oxo-Pentanoate | EINECS 217-340-2 | InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8 | MFCD00066435 | Pentanoi

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

Pentanoic acid, 2-oxo- | 2-Oxo-n-valeric acid | 2-Oxopentanoic acid | 2-oxo-pentanoic acid | alpha-Oxovaleric acid | CHEBI:33033 | LS-13052 | 2-oxo-Pentanoate | EINECS 217-340-2 | InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8 | MFCD00066435 | Pentanoi

Spezifikationen & Reinheit

≥95%(GC)

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%(GC)

Namen und Kennungen

• Pubchem Sid: 504754825
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754825
• Kanonisches Lächeln: CCCC(=O)C(=O)O
• IUPAC Name: 2-oxopentanoic acid
• InChIKey: KDVFRMMRZOCFLS-UHFFFAOYSA-N
• INCHI: 1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
• Isomere SMILES: CCCC(=O)C(=O)O
• WGK Deutschland: 3
• Molekulargewicht: 116.12
• Beilstein: 635884
• Reaxy-Rn: 635884
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635884&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Keto acids and derivatives
      • Subclass Short-chain keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Keto acids and derivatives
• Subclass: Short-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Short-chain keto acids and derivatives
• Alternative Parents: Methyl-branched fatty acids Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Methyl-branched fatty acid - Short-chain keto acid - Alpha-keto acid - Fatty acyl - Alpha-hydroxy ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
• External Descriptors: Oxo fatty acids

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture sensitive；heat sensitive
• Brechungsindex: 1.43
• Flammpunkt (°F): 201.2 °F
• Flammpunkt (°C): 94 °C
• Siedepunkt (°C): 88-90°C/12mmHg
• Schmelzpunkt (°C): 7-9 °C
• Molekulargewicht: 116.110 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 116.047 Da
• Monoisotopic Mass: 116.047 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 106.000
• 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

Referenzen

1. Jie Ni, Jie Wei, Yeqi Yu, Ming-Hui Fan, Wanting Liu, Kwun Nam Hui, Yan Yan, Yan Liu, Yanqiang Huang, Jie Zeng.  (2025)  Revealing the Role of Interfacial Water in pH-Dependent Hydroxylamine Electrosynthesis over Bi-Based Catalysts.  ACS Catalysis,      [PMID:] [10.1021/acscatal.5c04422]

2. Baojin Chen, Renjie Yu, Jiaqi Wang, Yunxiang Feng, Yujie Zhang, Yanchao Mao, Chongxin Shan, Xudong Wang.  (2025)  Biomaterials-Based Hydrogel with Superior Bio-Mimetic Ionic Conductivity and Tissue-Matching Softness for Bioelectronics.  ADVANCED FUNCTIONAL MATERIALS,      [PMID:] [10.1002/adfm.202527495]

Häufig gestellte Fragen

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

The CAS Number is 1821-02-9, the molecular formula is C5H8O3, and the molecular weight is 116.12 g/mol. InChIKey KDVFRMMRZOCFLS-UHFFFAOYSA-N.

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 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.