2,5-Hexanedione - analytical standard, ≥99.5%(GC) , CAS No.110-13-4

CAS: 110-13-4 Cat. No.: H106699 Molecular Weight: 114.14 Beilstein Registry Number: 506525 EC Number: 203-738-3
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GRADE & PURITY Analytical standard ? Analytical standard — certified-purity material for quantitative calibration. Use to prepare calibration standards and validate analytical methods. ≥99.5%(GC)
Synonyms
2,5-Hexadione | 2,5-Dioxohexane | alpha,beta-Diacetylethane | A802149 | Hexanedione-(2,5) | BBL027731 | InChI=1/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H | H0101 | hexan-2,5-dione | EN300-19144 | EINECS 203-738-3 | LMFA12000081 | NCGC00258172-01 | AKOS00011900
Storage
Room temperature
Shipped In
Normal
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Size
Status
Price
Qty
5ml
H106699-5ml
1
$105.90
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Why this grade

analytical standard, ≥99.5%(GC) Analytical standard for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Normal Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 18 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
2, 5-Hexadione | 2, 5-Dioxohexane | alpha, beta-Diacetylethane | A802149 | Hexanedione-(2, 5) | BBL027731 | InChI=1/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2, 1-2H | H0101 | hexan-2, 5-dione | EN300-19144 | EINECS 203-738-3 | LMFA12000081 | NCGC00258172-01 | AKOS00011900
Specifications & Purity
analytical standard, ≥99.5%(GC)
Storage
Room temperature
Shipped In
Normal
Grade
Analytical standard
Purity
≥99.5%(GC)
Names and Identifiers
Canonical SmilesCC(=O)CCC(=O)C
IUPAC Namehexane-2,5-dione
InChIKeyOJVAMHKKJGICOG-UHFFFAOYSA-N
INCHI1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
Isomeric SMILES CC(=O)CCC(=O)C
WGK Germany 2
RTECS MO3150000
UN Number 1224
Packing Group I
Molecular Weight 114.14
Beilstein 506525
Reaxy-Rn 506525
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506525&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbonyl compounds
Intermediate Tree Nodes Not available
Direct ParentKetones
Alternative Parents Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAliphatic acyclic compounds
Substituents Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
External Descriptors Oxygenated hydrocarbons
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

1 results found

Lot NumberCertificate TypeDateItem
H1305014Certificate of AnalysisJan 06, 2023 H106699
Chemical and Physical Properties
SolubilityEasily soluble in water and most organic solvents.
Refractive Index1.425
Flash Point(°F)174.2 ℉
Flash Point(°C)79 ℃
Boil Point(°C)191°C
Melt Point(°C)-6--5°C
Molecular Weight114.140 g/mol
XLogP3-0.300
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass114.068 Da
Monoisotopic Mass114.068 Da
Topological Polar Surface Area34.100 Ų
Heavy Atom Count8
Formal Charge0
Complexity91.100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Citations of This Product
References
1. Chengming Wu, Hongbo Chen, Jifan Li, Chun-Ling Liu, Wen-Sheng Dong.  (2023)  Zirconium-tin phosphate as an efficient catalyst for renewable p-xylene synthesis from biobased 2,5-dimethylfuran and ethylene.  APPLIED CATALYSIS A-GENERAL,      [PMID:] [10.1016/j.apcata.2023.119521]
2. Jiahong Zhang, Jiaqi Xu, Xinrou Huang, Qiao Zhang, Guangxing Yang, Zhiting Liu, Feng Peng.  (2023)  Electrocatalytic hydrogenation of 5-hydroxymethyfurfural reactions promoted by CuZn catalysts.  Materials Today Sustainability,      [PMID:] [10.1016/j.mtsust.2023.100653]
3. Chengming Wu, Quan Wang, Jifan Li, Chun-Ling Liu, Wen-Sheng Dong.  (2023)  Insight into the enhanced catalytic performance of phosphate-modified ZrO2/SBA-15 for the conversion of biobased 2,5-dimethylfuran and ethylene into p-xylene.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.148031]
4. Chengming Wu, Ting Wu, Jifan Li, Chun-Ling Liu, Wen-Sheng Dong.  (2023)  Highly efficient catalytic conversion of biomass-derived 2,5-dimethylfuran into renewable p-xylene over zirconium phosphate catalysts.  APPLIED CATALYSIS A-GENERAL,      [PMID:] [10.1016/j.apcata.2023.119323]
5. Liwei Ni, Shiying Yang, Wenze Qiu, Jialei Jin, Qiyue Xu, Shuliang Ye.  (2023)  Mechanism study of the N-butoxycarbonyl-2,5-dimethylpyrrole synthesis reaction based on in-situ FTIR monitoring.  VIBRATIONAL SPECTROSCOPY,      [PMID:] [10.1016/j.vibspec.2023.103558]
6. Wei Guo, Ben Li, Haijun Chi, Zhongliang Jiang, Liu Qing Wei, Edward D. Ramsey.  (2023)  On-line SFC-UV/Vis-MS using flow selection interfaces to monitor continuous flow single and sequential stage organic reactions in supercritical carbon dioxide.  JOURNAL OF SUPERCRITICAL FLUIDS,      [PMID:] [10.1016/j.supflu.2023.105957]
7. Yamei Lin, Fei Wang, Enxiang Ren, Fuying Zhu, Qiang Zhang, Guo-Ping Lu.  (2022)  N, Si-codoped carbon-based iron catalyst for efficient, selective synthesis of pyrroles from nitroarenes: The role of Si doping.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2022.10.017]
8. Chengming Wu, Zhao Yang, Jifan Li, Chun-Ling Liu, Wen-Sheng Dong.  (2022)  Efficient and sustainable production of p-xylene from biomass-derived 2,5-dimethylfuran and ethylene using alkali metal doped phosphotungstic acid catalysts.  Sustainable Energy & Fuels,  (19): (4458-4469).  [PMID:] [10.1039/D2SE00863G]
9. Ruikun Wang, Zhaohua Lin, Pingbo Peng, Shiteng Tan, Zhenghui Zhao, Qianqian Yin, Chunbo Wang.  (2022)  Influence mechanism of aqueous organic components on the hydrochar formation reaction during the biomass hydrothermal carbonization wastewater recycling.  FUEL,      [PMID:] [10.1016/j.fuel.2022.125033]
10. Yanliang Yang, Dexi Yang, Chi Zhang, Min Zheng, Ying Duan.  (2020)  Preparation of 1-Hydroxy-2,5-hexanedione from HMF by the Combination of Commercial Pd/C and Acetic Acid.  MOLECULES,  25  (11): (2475).  [PMID:32471053] [10.3390/molecules25112475]
11. Zhang Xinglei, Pei Miaorong, Wu Debo, Yang Shuiping, Le Zhanggao.  (2019)  Real-time monitoring of the reaction between aniline and acetonylacetone using extractive electorspray ionization tandem mass spectrometry.  Scientific Reports,  (1): (1-8).  [PMID:31848445] [10.1038/s41598-019-55921-1]
12. Jun Zhang, Kaijun Dong, Weimin Luo.  (2019)  PdCl2-catalyzed hydrodeoxygenation of 5-hydroxymethylfurfural into 2,5-dimethylfuran at room-temperature using polymethylhydrosiloxane as the hydrogen donor.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2019.03.011]
13. Gao-Wei Zheng, Yuan-Yang Liu, Qi Chen, Lei Huang, Hui-Lei Yu, Wen-Yong Lou, Chun-Xiu Li, Yun-Peng Bai, Ai-Tao Li, Jian-He Xu.  (2017)  Preparation of Structurally Diverse Chiral Alcohols by Engineering Ketoreductase CgKR1.  ACS Catalysis,      [PMID:] [10.1021/acscatal.7b01933]
14. Chun-yan Chen, Xiao-ya Guo, Guang-qiang Lu, Christian Marcus Pedersen, Yan Qiao, Xiang-lin Hou, Ying-xiong Wang.  (2017)  Graphene oxide: a novel acid catalyst for the synthesis of 2,5-dimethyl-N-phenyl pyrrole by the Paal–Knorr condensation.  NEW CARBON MATERIALS,      [PMID:] [10.1016/S1872-5805(17)60013-6]
15. Ning Cui, Junmin Qian, Na Zhao, Hongjie Wang.  (2014)  Functional hyaluronic acid hydrogels prepared by a novel method.  Materials Science & Engineering C-Materials for Biological Applications,      [PMID:25491866] [10.1016/j.msec.2014.10.001]
16. Lanchang Gao, Liu Bing, Zehui Zhang, Huang Kecheng, Hu Xiaoyun, Kejian Deng.  (2013)  Efficient synthesis of N-substituted pyrroles catalyzed by a novel an organic–inorganic hybrid solid acid catalyst.  JOURNAL OF ORGANOMETALLIC CHEMISTRY,      [PMID:] [10.1016/j.jorganchem.2013.03.018]
17. Guangyue Xu, Jianhua Guo, Ying Zhang, Yao Fu, Jinzhu Chen, Longlong Ma, Qingxiang Guo.  (2015)  Selective Hydrogenation of Phenol to Cyclohexanone over Pd–HAP Catalyst in Aqueous Media.  ChemCatChem,  (16): (2485-2492).  [PMID:] [10.1002/cctc.201500442]
18. Zhiyang Tang, Xianyuan Wu, Jie Qu, Xinjun He, Fukun Li, Jinxing Long, Qiang Zeng, Haixia Su, Hongyan He, Xuehui Li.  (2026)  Syngas-Promoted Selective Catalytic Hydrogenolysis of Cellulose into C6-Ketones.  Green Energy & Environment,      [PMID:] [10.1016/j.gee.2026.02.003]
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