3,4-Hexanedione - ≥96% , CAS No.4437-51-8

CAS: 4437-51-8 Cat. No.: H102539 Molecular Weight: 114.14 Beilstein Registry Number: 1700837 EC Number: 224-651-7

GRADE & PURITY ≥96%

Synonyms

3,4-Hexanedione, 95% | 3,4-Hexanedione, >=90% | EN300-19032 | MFCD00010237 | AKOS000120155 | Hexane 3,4-Dione | Z104472286 | LS-13147 | DTXSID3047681 | LMFA12000016 | NSC23255 | NSC-23255 | Q11187541 | FEMA 3168 | Diethyl diketone | 4M4NPR5VGD | CAS-4437-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 4-Hexanedione, 95% | 3, 4-Hexanedione, >=90% | EN300-19032 | MFCD00010237 | AKOS000120155 | Hexane 3, 4-Dione | Z104472286 | LS-13147 | DTXSID3047681 | LMFA12000016 | NSC23255 | NSC-23255 | Q11187541 | FEMA 3168 | Diethyl diketone | 4M4NPR5VGD | CAS-4437-

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504753850
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753850
• Canonical Smiles: CCC(=O)C(=O)CC
• IUPAC Name: hexane-3,4-dione
• InChIKey: KVFQMAZOBTXCAZ-UHFFFAOYSA-N
• INCHI: 1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
• Isomeric SMILES: CCC(=O)C(=O)CC
• WGK Germany: 1
• UN Number: 1224
• Molecular Weight: 114.14
• Beilstein: 1700837
• Reaxy-Rn: 1700837
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1700837&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: a small molecule

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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Soluble in Methanol
• Sensitivity: Air Sensitive,Heat Sensitive
• Freezing Point(°C): -10 °C
• Refractive Index: 1.41
• Flash Point(°F): 80.6 °F
• Flash Point(°C): 27 °C
• Boil Point(°C): 131°C
• Melt Point(°C): -10 °C
• Molecular Weight: 114.140 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 91.100
• 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. Wei Jiang, Xiaoyuan Wang, YunJiao Ma, Ming Du, Chao Wu, Xianbing Xu.  (2023)  Mechanism of Carbon Skeleton Formation of 2,3,5-Trimethylpyrazine via a Conversion Reaction between Methylglyoxal and Glyoxal.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:36942552] [10.1021/acs.jafc.2c08745]

2. Yan-Fei Liang, Ze-Xin Niu, Zi-Wen Wu, Qing-Yang Zhang, Xin-Yi Zhao, Lei-Lei Chao, Heng Li, Wen-Yun Gao.  (2024)  Catalytic Insights of Acetolactate Synthases from Different Bacteria.  ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS,      [PMID:39617118] [10.1016/j.abb.2024.110248]

3. Mengmeng Ji, Yi Chen, Yufei Hu, Gongke Li.  (2024)  Rapid differentiation of coffee bean origin by ketones-based cyclic cataluminescence method.  TALANTA,      [PMID:39613488] [10.1016/j.talanta.2024.127261]

4. Qian Hou, Tong Zhou, Xinjing Li, Cuimin Hua, Heping Cui, Foxin Zhang, Khizar Hayat, Xiaoming Zhang, Chi-Tang Ho.  (2025)  Exogenous cysteine oxidation induced secondary browning of light-colored glycine-xylose Maillard reaction products through promoted formation of glyoxal and methylglyoxal.  FOOD CHEMISTRY,      [PMID:41344244] [10.1016/j.foodchem.2025.147363]