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2-Hexanone - analytical standard,≥99.5%(GC) ,for environmental analysis, high purity , CAS No.591-78-6

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Item Number
H111491
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H111491-5ml
5ml
1
$105.90

Basic Description

Synonyms 4-01-00-03298 (Beilstein Handbook Reference) | Methyl butyl ketone | methylbutyl ketone | SCHEMBL43282 | STR04219 | FT-0612492 | METHYL BUTYL KETONE [MI] | n-Butyl methyl ketone | AKOS000118992 | BBL011434 | PD124154 | ?2-Hexanone | MFCD00009482 | LMFA120
Specifications & Purity analytical standard, for environmental analysis, ≥99.5%(GC)
Storage Temp Protected from light
Shipped In Normal
Grade analytical standard, for environmental analysis

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organic oxygen compounds
Class Organooxygen compounds
Subclass Carbonyl compounds
Intermediate Tree Nodes Not available
Direct Parent Ketones
Alternative Parents Organic oxides  Hydrocarbon derivatives  
Molecular Framework Aliphatic acyclic compounds
Substituents Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description This 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

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name hexan-2-one
INCHI InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
InChIKey QQZOPKMRPOGIEB-UHFFFAOYSA-N
Smiles CCCCC(=O)C
Isomeric SMILES CCCCC(=O)C
UN Number 1224
Packing Group I
Molecular Weight 100.16
Reaxy-Rn 1737676
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1737676&ln=

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.

5 results found

Lot Number Certificate Type Date Item
K2404303 Certificate of Analysis Nov 12, 2024 H111491
F2403029 Certificate of Analysis Jun 05, 2024 H111491
F2403030 Certificate of Analysis Jun 04, 2024 H111491
K2103527 Certificate of Analysis Aug 22, 2023 H111491
D1928072 Certificate of Analysis Nov 10, 2022 H111491

Chemical and Physical Properties

Solubility Slightly soluble in water, miscible with ethanol, methanol, and benzene.
Sensitivity Light sensitive.
Refractive Index 1.4
Flash Point(°F) 73°F
Flash Point(°C) 23°C
Boil Point(°C) 127°C
Melt Point(°C) -56.9°C
Molecular Weight 100.160 g/mol
XLogP3 1.400
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 3
Exact Mass 100.089 Da
Monoisotopic Mass 100.089 Da
Topological Polar Surface Area 17.100 Ų
Heavy Atom Count 7
Formal Charge 0
Complexity 57.200
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

Citations of This Product

1. Kaixuan Shen, Han Zhao, Yihao Zhao, Xiaoxiang Wang, Ping Cheng, Congfei Yao, Jie Zhang, Yongpeng Yang, Weijia Huang.  (2024)  Exploring the carbon-chain structure-activity relationship of CO2 and ketone-based absorbents.  JOURNAL OF MOLECULAR STRUCTURE,  1302  (137470). 
2. Danxia Wu, Li Wang, Wei Li, Xiangyang Li.  (2023)  Identifying a New Target for BtOBP8: Discovery of a Small Amino Ketone Molecule Containing Benzothiazole Fragments.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,  71  (46): (17635–17645). 
3. Haitang Wang, Hongwei Zhang, Qian Liu, Xiufang Xia, Qian Chen, Baohua Kong.  (2022)  Exploration of interaction between porcine myofibrillar proteins and selected ketones by GC–MS, multiple spectroscopy, and molecular docking approaches.  FOOD RESEARCH INTERNATIONAL,  160  (111624). 
4. Shanshan Shao, Chengyue Liu, Xianliang Xiang, Xiaohua Li, Huiyan Zhang, Rui Xiao, Yixi Cai.  (2021)  In situ catalytic fast pyrolysis over CeO2 catalyst: Impact of biomass source, pyrolysis temperature and metal ion.  RENEWABLE ENERGY,  177  (1372). 
5. Wei Min, Zheng Feng, Song Xuyan, Li Ran, Pan Xi, Guo Guoning, Yu Qiongwei, Feng Yuqi.  (2020)  Comprehensive Analysis of Volatile Compounds in Mouthpiece Cigarette Adhesive by Coupling Headspace with Gas Chromatography–Mass Spectrometry.  JOURNAL OF AOAC INTERNATIONAL,  104  (3): (712-718). 
6. Hui Shen, J. Stephen Elmore, Mouming Zhao, Weizheng Sun.  (2020)  Effect of oxidation on the gel properties of porcine myofibrillar proteins and their binding abilities with selected flavour compounds.  FOOD CHEMISTRY,  329  (127032). 
7. Li Genrong, Yu Wenqin, Xiao Zhaojing, Long Mei, Tong Lanyan, Qiu Yue.  (2020)  A modified QuEChERS/GC–MS for simultaneous determination of 16 pesticide adjuvant residues in fruits and vegetables.  SN Applied Sciences,  (1): (1-11). 
8. Fei-Fei Chen, Yu-Hui Zhang, Zhi-Jun Zhang, Lei Liu, Jian-Ping Wu, Jian-He Xu, Gao-Wei Zheng.  (2019)  An Ammonium-Formate-Driven Trienzymatic Cascade for ω-Transaminase-Catalyzed (R)-Selective Amination.  JOURNAL OF ORGANIC CHEMISTRY,  84  (22): (14987–14993). 
9. Changhui Zhu, Haiyong Wang, Chilu Cai, Kang Bi, Bijuan Cai, Xiangbo Song, Qiying Liu, Longlong Ma.  (2019)  Tandem Conversion of Fructose to 2,5-Dimethylfuran with the Aid of Ionic Liquids.  ACS Sustainable Chemistry & Engineering,  (19): (16026–16040). 
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11. 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,  (10): (7174–7181). 
12. Shuhao Qin, Lei Dong, Zhuqi Chen, Sicheng Zhang, Guochuan Yin.  (2015)  Non-redox metal ions can promote Wacker-type oxidations even better than copper(II): a new opportunity in catalyst design.  DALTON TRANSACTIONS,  44  (40): (17508-17515). 
13. Ye-Yu Wu, Cheng-Xiong Yang, Xiu-Ping Yan.  (2015)  An in situ growth approach to the fabrication of zeolite imidazolate framework-90 bonded capillary column for gas chromatography separation.  ANALYST,  140  (9): (3107-3112). 
14. Jia-Wei Wang, Zhi-Dong Pei, Yue-Hua Chen, Si-Yu Li, Tian-Min Wang, Ting-Guo Kang, Na Li, Ya-Mei Song, Hui-Peng Song, Hui Zhang.  (2024)  A strategy to distinguish similar traditional Chinese medicines by liquid chromatography–mass spectrometry, electronic senses, and gas chromatography–ion mobility spectrometry: Marsdeniae tenacissimae Caulis and Paederiae scandens Caulis as examples.  PHYTOCHEMICAL ANALYSIS,     
15. Shan Jiang, Pengfei Jiang, Dingding Feng, Meiran Jin, Hang Qi.  (2024)  Characterization of flavor substances in cooking and seasoned cooking brown seaweeds by GC-IMS and E-nose.  Food Chemistry-X,  22  (101325). 
16. Si Liu, Xiaohui Wu, Xiaoyan Dong, Qinghong Shi, Yan Sun.  (2024)  Coencapsulating Anionic Cofactor and Silica Nanoparticle-Bound Enzymes in Cationic Microgel for Multienzyme Cascade Reaction with Cofactor Recycling.  ACS Sustainable Chemistry & Engineering,  12  (16): (6366-6375). 
17. Penghui Zhao, Yongqiang An, Zijie Dong, Xiaoxue Sun, Wanli Zhang, Heng Wang, Bing Yang, Jing Yan, Bing Fang, Fazheng Ren, Lishui Chen.  (2024)  Comparative Analysis of Commercially Available Flavor Oil Sausages and Smoked Sausages.  MOLECULES,  29  (16): (3772). 
18. Baoqing Bai, Lanqi Zhang, Ying Zhang, Bin Feng, Tao Bo, Jinhua Zhang, Sanhong Fan, Yukun Yang.  (2025)  Comparative analysis of flavor characteristics of two rounds of Qingxiangxing Baijiu by GC×GC-TOFMS, HS-GC-IMS, GC-E-nose and E-tongue.  Food Bioscience,  63  (105789). 
19. Qiaozhen Zhang, Yue Sun, Yahui Sun, Cui Guo, Jiayin Zhu, Xinkui Niu, Mingshuang Gao.  (2025)  Comparative analysis of physicochemical properties, sensory characteristics, and volatile flavor compounds in five types of potato chips.  Frontiers in Nutrition,  12   
20. Yanhua Pan, Yini Ma, Jiadong He, Lu Zhang, Rong Huang, Ling Tang, Jiaxuan Ren, Weicheng Wang, Muriel Quinet, Yu Meng.  (2024)  Comprehensive assessment of fragrance profiles in peony flowers through HS-GC-IMS and metabolic pathway analysis.  SCIENTIA HORTICULTURAE,  338  (113646). 
21. Kun Tang, Cong Chen, Yutong Liu, Suxuan Li, Yiye Luo, Xiaoyu Chen, Zhiyong Wu.  (2025)  Comprehensive Characterization of Aroma Profile of “Glutinous Rice” Flavor in Pandanus amaryllifolius Roxb. Using HS–SPME–GC–O–MS and HS-GC-IMS Technology Coupled with OAV.  Foods,  14  (6): (935). 
22. Wenhui Lu, Chunli Ding, Mingshuo Zhu.  (2024)  Discrimination of coal geographical origins through HS-GC-IMS assisted with machine learning algorithms in larceny case.  JOURNAL OF CHROMATOGRAPHY A,  1735  (465330). 
23. Shengchen Zheng, Jianwei Lin, Yong Chen, Changjiang Zang, Fan Yang, Jiahao Li, Xiaobin Li.  (2025)  Effects of Sodium Acetate and Sodium Butyrate on the Volatile Compounds in Mare’s Milk Based on GC-IMS Analysis.  Animals,  15  (6): (844). 
24. He Liu, Shixi Wang, Meng Xu, Kaiyue Zhang, Qian Gao, Hualei Wang, Dongzhi Wei.  (2024)  Engineering an (R)-selective transaminase for asymmetric synthesis of (R)-3-aminobutanol.  BIOORGANIC CHEMISTRY,  146  (107264). 
25. Xiaoling Li, Zhihui Wang, Chaowen Hou, Xiujuan Gong, Zexiang Liu, Yuhe Shi, Jianye Yan, Qiaozhen Tong.  (2025)  Identification and Characterization of Volatile Organic Compounds Based on GC-IMS Technology in Different Organs of Lilium brownii var. viridulum and After Bud-Removal and Non-Bud-Removal Treatments.  MOLECULES,  30  (6): (1238). 
26. Li Ma, Jing Gao, Zhen Zhang, Xiaoyang Zhu, Bolin Chen, Yongzhong Chen, Senwen Deng, Zhigang Li, Xinzhi Chen.  (2024)  Impact of Drying Processes for Camellia Seeds on the Volatile Compounds of Camellia Seed Oil.  Processes,  12  (7): (1332). 
27. Xinyang Li, Taiyu Li, Jixiang Zhang, Xiaoguo Ying, Shanggui Deng, Gengsheng Xiao, Soottawat Benjakul, Charles Brennan, Lukai Ma.  (2025)  Oxidation of aquatic products from the inside out accelerates their deterioration: A case study of sea bass (Lateolabrax japonicus) during storage.  FOOD CHEMISTRY,  478  (143639). 
28. Han Li, Xiaoming Wu, Yan Miao, Fengyu Dong, Xinjing Gui, Panpan Wang, Xuelin Li, Ruixin Liu.  (2025)  Quality Consistency Evaluation of Chemical Composition and Pharmacology of Pheretima aspergillum Dispensing Granules and Traditional Decoction Based on HPLC, GC-IMS, and Animal Experiments.  JOURNAL OF SEPARATION SCIENCE,  48  (2): (e70090). 
29. Pan-Pan Zhang, Xin-Jing Gui, Xue-Hua Fan, Han-Li, Hai-Yang Li, Xiao-Peng Li, Feng-Yu Dong, Yan-Li Wang, Jing-Yao, Jun-Han Shi, Rui-Xin Liu.  (2025)  Quality identification of Amomi fructus using E-nose, HS-GC-IMS, and intelligent data fusion methods.  Frontiers in Chemistry,  13   
30. Zhongxiao Yue, Ruidong Zhang, Naihong Feng, Xiangyang Yuan.  (2025)  Uncovering the Differences in Flavour Volatiles from Hybrid and Conventional Foxtail Millet Varieties Based on Gas Chromatography–Ion Migration Spectrometry and Chemometrics.  Plants-Basel,  14  (5): (708). 
31. Wenhui Lu, Mingshuo Zhu, Chunli Ding, Xuebo Li, Junchao Ma, Yinghua Qi, Mengshuo Guo.  (2025)  Volatile fingerprint and multivariate odor evaluation of gasification slag and natural coal resources using gas chromatography–ion mobility spectrometry and gas chromatography–mass spectrometry characterization.  MICROCHEMICAL JOURNAL,  208  (112601). 

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