2-Hexanone - Standard for GC, ≥99.5%(GC) , CAS No.591-78-6

CAS: 591-78-6 Cat. No.: H105743 Molecular Weight: 100.16 EC Number: 209-731-1

GRADE & PURITY Standard for GC, ≥99.5%(GC)

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

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Overview

2-Hexanone (MBK, 2-Oxohexane) is a volatile organic compound, that exists as a clear, colorless liquid with a sharp odor. It dissolves very easily in water, and can evaporate easily into the air as a vapor. It is occasionally found as a volatile component of normal human biofluids. It was used as an industrial hexacarbon solvent, but is no longer used or made owing to its neurotoxic nature leading to various human diseases.

Specifications

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

Standard for GC, ≥99.5%(GC)

Storage

Protected from light, Room temperature

Shipped In

FedEx DG Service

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

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CCCCC(=O)C
• IUPAC Name: hexan-2-one
• InChIKey: QQZOPKMRPOGIEB-UHFFFAOYSA-N
• INCHI: 1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• 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

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

Mechanisms of Action

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

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59. Fangjie Cao, Xinyi Che, Xingyu Liu, Tingmei Yan, Yutong Li, Shu Liu, Yichao Ma, Dandan Ren, Hui Zhou, Qiukuan Wang, Yunhai He, Han Zhang.  (2025)  Optimization of deodorization process and flavor mechanism of raw and cooked salted kelp based on microbial fermentation and GC-IMS technology.  Food Chemistry-X,      [PMID:41551817] [10.1016/j.fochx.2025.103411]

60. Tongtong Yang, Bo Tang, Junyi Tang, Chenqi Xu, Yanlong Hong, Fei Wu, Xiao Lin.  (2025)  Analysis of volatile components in Pheretima and its extracts using HS-GC-IMS and HS-SPME-GC-MS combined with ROAV.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.108835]

61. Yinhua Liu, Jingyan Wang, Ya Gao, Zhiying Wang, Chengsheng Zhu, Fei Xu, Li Pan.  (2025)  Multidimensional Flavor Characterization of Non-Dairy Creamer via Sensory and Chromatographic Integration.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2025.118981]

62. Hewei Shi, Lichuang Cao, Yaxin Bai, Yu Wang, Sihao Liu, Lishui Chen, Jiansheng Zhao, Shaohua Meng, Junguang Li.  (2025)  Evolution of Physicochemical Properties and Volatile Organic Compound Profiles in Pre-Cooked Braised Chicken During Storage.  Foods,  15  (1):   [PMID:41517159] [10.3390/foods15010091]

63. Hongjie Zhang, Shengyan Zhang, Junyi Ma, Youqiong Liu, Xueli Chen, Weibao Kong, Ji Zhang.  (2025)  Unraveling the Aromatic Profiles of Longnan Olive Oils: A Complementary HS-GC-IMS and HS-GC-MS Analysis for Varietal Discrimination.  JOURNAL OF THE AMERICAN OIL CHEMISTS SOCIETY,      [PMID:] [10.1002/aocs.70039]

64. Xiaoyu Ye, Jiaqi Li, Xia Ma, Xueqi Zhao, Liang Yao, Yuling Qu, Wenwei Zhang, Fengyun Zhao, Jianmin Yun.  (2026)  The effect of combining the enzymolysis of snail digestive enzyme and β-glucanase on the release of flavor in Lentinus edodes powder.  Food Chemistry-X,      [PMID:41567555] [10.1016/j.fochx.2025.103470]

65. Yanfei Du, Nannan Zhou, Jiao Li, Wen Xun, Yucai Yang, Shuai Tang, Jiayan Tan, Kesi Yang, Chunying Weng, Huiwen Dong, Guozhou Liao, Guiying Wang.  (2026)  Molecular insights into the activation mechanism of cloves in braised chicken: based on flavoromics, molecular docking and kinetic modeling.  FOOD RESEARCH INTERNATIONAL,      [PMID:41703858] [10.1016/j.foodres.2026.118399]

66. Zhixin Luo, Kaiqi Cheng, Haicheng Li, Hui Yang, Yecheng Ran, Zhou Yang, Wen Su, Linjie Xi, Wengang Jin, A. M. Abd El-Aty, Ruichang Gao.  (2026)  Quality characteristics and volatile profiles of giant salamander (Andrias davidianus) meat during the air frying process.  Frontiers in Nutrition,      [PMID:41624199] [10.3389/fnut.2025.1649069]

67. Shengmin Qi, Haibin Ren, Haiqing Yang, Lianhui Zhang, Min Zhang.  (2026)  Comparative Study of Key Aroma Components in Rice of Different Aroma Types Using Flavor Metabolomics.  Foods,  15  (2): (200).  [PMID:41596799] [10.3390/foods15020200]

68. Zhang Xiaoyun, Xing Wenli, Zhang Wenwen, Bai Wanming, Ma Junyi, Zhang Ji, Kong Weibao.  (2026)  Analysis of the Volatile Flavor Compounds in Extra Virgin Olive Oil from Major Producing Areas in China Using HS-GC-IMS.  Food Analytical Methods,  19  (2): (78).  [PMID:] [10.1007/s12161-026-03009-8]

69. Xiaotong Lyu, Qi Jiang, Kemin Linghu, Yifei Zhou, Mengqian Yu, Chunhui Wei, Liangcai Lin, Qi Zhou, Zhengshu Zhou, Cuiying Zhang.  (2026)  Digital transformation of Jiangxiangxing Baijiu production: integrating flavor compound analysis, machine learning recognition, and genetic algorithm blending of multi-rounds.  FOOD RESEARCH INTERNATIONAL,      [PMID:41794499] [10.1016/j.foodres.2026.118635]

70. Li Liu, Xiaoming Wang, Shengyuan Guo, Yongjian Xia, Lin Zhang, Liang Zhao, Tong Xing, Feng Gao.  (2026)  Characterization of volatile flavor compounds and sensory profiles in braised thigh meat and soup between fast- and slow-growing chickens at marketable age.  FOOD CHEMISTRY,      [PMID:41780119] [10.1016/j.foodchem.2026.148472]

71. Disha Jiang, Yulin Wang, Yun Ling, Sergei A Eremin, Liliya I Mukhametova, Jinglin Du, Hao Hu.  (2026)  Impacts of high-temperature and humidity transportation on rice quality: an integrated analysis of microbial community succession and flavor compound alterations.  Frontiers in Nutrition,      [PMID:41867691] [10.3389/fnut.2026.1792369]

72. Xue Wu, Shimin Liu, Zhongcheng Guo, Fengfeng Zhang, Tianze Liu, Yuqing Dou.  (2026)  A comprehensive map of key aroma-active compounds in cigar tobacco via GC-IMS and GC-O-MS.  Frontiers in Plant Science,      [PMID:41929835] [10.3389/fpls.2026.1749662]

73. Yuxi Liu, Xiaolei Tang, Xitong Yuan, Yaling Yang, Yingqian Li, Xiaoyu Li, Bo Liu, Siming Wang, Hongmei Nan, Di Zou, Bin Qi, Li Liu.  (2026)  Effects of Drying Method on the Physicochemical Properties and Volatile Organic Compound Profiles of Panax quinquefolius L..  JOURNAL OF FOOD SCIENCE,  91  (4): (e71025).  [PMID:] [10.1111/1750-3841.71025]

74. Jing Sun, Yu Zhang, Hao Zhang, Rui Chen, Lin Zhang, Fengmao Liu, Xiaofeng Xue.  (2026)  Light Exposure Predominantly Drives Volatile Profile Changes in Royal Jelly During Short-Term Storage as Revealed by GC-IMS.  MOLECULES,  31  (5):   [PMID:] [10.3390/molecules31050866]

75. Xueping Zhang, Xinxin Yu, Rongsuo Hu, Jiyue Zhang, Wenjiang Dong.  (2026)  Effects of different roasting temperatures on the flavor characteristics of shelled macadamia kernels: Analysis based on HS-GC-IMS and HS-SPME-GC–MS.  FOOD RESEARCH INTERNATIONAL,      [PMID:] [10.1016/j.foodres.2026.118878]

76. Zhipeng Su, Xueyin Zhang, Haiwei Li, Pingchuan Sun, Tiehong Chen.  (2026)  Hydrophobic, Nitrogen-Free Organic Molecule-Protected Alkali Desilication for Hierarchical Zeolites with High Crystallinity and Porosity.  LANGMUIR,      [PMID:] [10.1021/acs.langmuir.5c06631]

77. Wei Cheng, Qingyun Zhu, Na Li, Tianquan Pan, Jian Cai, Wei Lan, Qiang Chang, Yongqing Li, Zhaofa Duan.  (2026)  Flavor Profiling of Jinyu-Wan Fuxiang Baijiu: Effects of Fermentation Time and Quality Grade Analyzed via GC × GC-TOF-MS, HS-GC-IMS, and Sensory Evaluation.  JOURNAL OF THE AMERICAN SOCIETY OF BREWING CHEMISTS,      [PMID:] [10.1080/03610470.2026.2631314]

78. Chunlei Tan, Lei Peng, Xiaolin Huang, Mingming Wang, Hongyu Mu, Feng Zhang, Jun Sheng, Yang Tian, Cunchao Zhao.  (2026)  Effect of lactic acid bacteria or yeast as co-inoculants with Aspergillus oryzae in koji making on the flavor properties of walnut meal-based soy sauce.  Food Chemistry-X,      [PMID:] [10.1016/j.fochx.2026.103888]

79. Wen Wang, Yufeng Duan, Xue Yang, Ruheng Shen, Mengying Liu, Xiaoqin Xi, Li Zhang, Long He, Yuling Qu, Liang Lin, Qiang Cheng.  (2026)  Effects of defatting treatments on flavor components and lipid characteristics in bowl-steamed Tan lamb: A comprehensive investigation based on lipidomics and multi-platform flavor analysis.  FOOD CHEMISTRY,      [PMID:] [10.1016/j.foodchem.2026.149608]