2,3-Octandione - ≥97% , CAS No.585-25-1

CAS: 585-25-1 Cat. No.: O589566 Molecular Weight: 142.2 EC Number: 209-552-9

GRADE & PURITY ≥97%

Synonyms

Octane-2,3-dione | DTXSID60207215 | FT-0659294 | 2,3-OCTANEDIONE [FHFI] | BS-52954 | EINECS 209-552-9 | SCHEMBL146633 | F72021 | 2,3-Dioxooctane | CHEBI:89053 | AKOS006292900 | NSC7642 | NSC-7642 | A831907 | Q27161226 | 2,3-Octandione | Methyl pentyl dike

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Octane-2, 3-dione | DTXSID60207215 | FT-0659294 | 2, 3-OCTANEDIONE [FHFI] | BS-52954 | EINECS 209-552-9 | SCHEMBL146633 | F72021 | 2, 3-Dioxooctane | CHEBI:89053 | AKOS006292900 | NSC7642 | NSC-7642 | A831907 | Q27161226 | 2, 3-Octandione | Methyl pentyl dike

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504752129
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752129
• Canonical Smiles: CCCCCC(=O)C(=O)C
• IUPAC Name: octane-2,3-dione
• InChIKey: XCBBNTFYSLADTO-UHFFFAOYSA-N
• INCHI: 1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3
• Isomeric SMILES: CCCCCC(=O)C(=O)C
• NSC Number: NSC Number': ['7642
• Molecular Weight: 142.2
• Reaxy-Rn: 1747221
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747221&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-diketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-diketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms.
• 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

• Molecular Weight: 142.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 142.099 Da
• Monoisotopic Mass: 142.099 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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

References

1. Yimeng Ren, Longzhu Zhou, Chaohua Tang, Jing Li, Yujie Shi, Qingyu Zhao, Junmin Zhang, Yueyu Bai.  (2025)  Characterization of lipid distribution and volatile profile in high-marbling beef of Jiaxian Red cattle.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.107374]

2. Mingzhu Zhou, Yiting Lu, Jinyu Yu, Chao Wang, Wei Yu, Liu Shi, Wenjin Wu, Lan Wang, Yu Qiao.  (2025)  Characterization of off-flavor compounds in ready-to-heat roasted catfish after reheating by sensomics approach.  Food Chemistry-X,      [PMID:40831966] [10.1016/j.fochx.2025.102872]

3. Tianyu Dong, Shuwei Wang, Panpan Wu, Jie Sun, Haitao Chen, Shuqi Wang.  (2026)  Unraveling the influence of storage condition on off-flavor generation in fried pepper (Zanthoxylum bungeanum Maxim.) oil during storage through molecular sensory science and simulation experiment.  FOOD CHEMISTRY,      [PMID:41707273] [10.1016/j.foodchem.2026.148415]