Determine the necessary mass, volume, or concentration for preparing a solution.
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Standard for GC, ≥99.5%(GC) Standard for GC for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships FedEx DG Service Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 17 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 508809104 |
|---|---|
| Canonical Smiles | CCCCCC(=O)CC |
| IUPAC Name | octan-3-one |
| InChIKey | RHLVCLIPMVJYKS-UHFFFAOYSA-N |
| INCHI | 1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 |
| Isomeric SMILES | CCCCCC(=O)CC |
| WGK Germany | 1 |
| RTECS | RH1485000 |
| UN Number | 2271 |
| Packing Group | III |
| Molecular Weight | 128.21 |
| Beilstein | 1700021 |
| Reaxy-Rn | 1700021 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1700021&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →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 |
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| Refractive Index | 1.414-1.416 |
|---|---|
| Flash Point(°F) | 123.8 °F |
| Flash Point(°C) | 51 °C |
| Boil Point(°C) | 167-168°C |
| Melt Point(°C) | -23°C |
| Molecular Weight | 128.210 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Exact Mass | 128.12 Da |
| Monoisotopic Mass | 128.12 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 76.600 |
| 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 |
| 1. Changbo Peng, Yimao Zhang, Xiaoqing Ye, Yuhui Zheng, Yu Chen, Xiaoqing Mei, Zhenming Che, Min Xu, Hongbin Lin, Jie Zhao, Qi Zhu, Wenwu Ding. (2023) Physicochemical properties and aroma characteristics of broad bean koji produced by disk starter propagation technology. JOURNAL OF FOOD COMPOSITION AND ANALYSIS, [PMID:] [10.1016/j.jfca.2023.105643] |
| 2. Xiaoqing Ye, Yan Liu, Changbo Peng, Xi Guan, Yi Liu, Zhenming Che, Hongbin Lin, Xu Min, Qi Zhu, Wenwu Ding. (2022) Contribution of microbial communities to flavors of Pixian Douban fermented in the closed system of multi-scale temperature and flow fields. LWT-FOOD SCIENCE AND TECHNOLOGY, [PMID:] [10.1016/j.lwt.2022.114188] |
| 3. Xiaojing Zhang, Pei Gao, Wenshui Xia, Qixing Jiang, Shaoquan Liu, Yanshun Xu. (2022) Characterization of key aroma compounds in low-salt fermented sour fish by gas chromatography-mass spectrometry, odor activity values, aroma recombination and omission experiments. FOOD CHEMISTRY, [PMID:35908468] [10.1016/j.foodchem.2022.133773] |
| 4. Yan Liu, Yimao Zhang, Yujiao Shi, Manna Zhang, Yi Liu, Zhenming Che, Hongbin Lin, Guangyuan Lv, Qi Zhu, Shirong Dong, Wenwu Ding. (2022) Flavor quality evaluation of Pixian Douban fermented in the closed system of multi-scale temperature and flow fields. LWT-FOOD SCIENCE AND TECHNOLOGY, [PMID:] [10.1016/j.lwt.2022.113598] |
| 5. Tian Lan, Chenxu Gao, Quyu Yuan, Jiaqi Wang, Hexin Zhang, Xiangyu Sun, Yushan Lei, Tingting Ma. (2021) Analysis of the Aroma Chemical Composition of Commonly Planted Kiwifruit Cultivars in China. Foods, 10 (7): (1645). [PMID:34359515] [10.3390/foods10071645] |
| 6. Xue Li, Yuan-Yuan Cui, Cheng-Xiong Yang. (2020) Covalent coupling fabrication of microporous organic network bonded capillary columns for gas chromatographic separation. TALANTA, [PMID:33379116] [10.1016/j.talanta.2020.121914] |
| 7. Zhou Xin, Tan Zhuo, Zhou Qian, Shi Fei, Yao Miaomiao, Wei Baodong, Cheng Shunchang, Ji Shujuan. (2020) Effect of Intermittent Warming on Aroma-Related Esters of ‘Nanguo’ Pears Through Regulation of Unsaturated Fatty Acid Synthesis After Cold Storage. Food and Bioprocess Technology, 13 (7): (1119-1130). [PMID:] [10.1007/s11947-020-02469-y] |
| 8. 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). [PMID:26390300] [10.1039/C5DT02612A] |
| 9. Yuchen Bai, Ningke You, Hongyu Tian, Xuebing Zhao. (2025) Characterization of Key Odorants in Hemp Seed Oil Extracted from the Hemp Seeds Roasted Under Various Conditions. Processes, 13 (2): (530). [PMID:] [10.3390/pr13020530] |
| 10. 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] |
| 11. Jian Ouyang, Ronggang Jiang, Huimin An, Xingchang Ou, Jing Wang, He Xie, Wenjie Fu, Jing Zhang, Hongyu Chen, Qi Liu, Juan Li, Haitao Wen, Ligui Xiong, Jian-an Huang, Zhonghua Liu. (2025) Decoding the specific minty-like aroma of ‘Rucheng baimaocha’ (camellia pubescens) black tea. Food Chemistry-X, [PMID:39995401] [10.1016/j.fochx.2025.102253] |
| 12. Yimeng Ren, Longzhu Zhou, Yujie Shi, Yanan Yu, Weihai Xing, Qingyu Zhao, Junmin Zhang, Yueyu Bai, Jing Li, Chaohua Tang. (2024) Effect of alterations in phospholipids and free fatty acids on aroma-active compounds in instant-boiled chuck tender, sirloin and silverside beef. Heliyon, [PMID:39253161] [10.1016/j.heliyon.2024.e36382] |
| 13. Yufei Zhang, Yanyin Lu, Dandan Pan, Yanyan Zhang, Chen Zhang, Zexin Lin. (2024) Efficient conversion of tea residue nutrients: Screening and proliferation of edible fungi. Current Research in Food Science, [PMID:39555019] [10.1016/j.crfs.2024.100907] |
| 14. Li Liu, Tianhong Liu, Yuanhui Zhao, Mingyong Zeng, Xinxing Xu. (2025) Integrating metabolite profiles and macrotranscriptomics to explore the flavor improvement mechanisms of fermented oyster hydrolysates with endogenous microbe (Lactobacillus pentosus) inoculation. FOOD RESEARCH INTERNATIONAL, [PMID:39967166] [10.1016/j.foodres.2025.115712] |
| 15. Ping Tang, Qingliang Li, Changwen Li, Dongguang Xiao, Xiaodan Wang, Xuewu Guo. (2025) Analysis and formation mechanism of Key aroma compounds with ammonia-like off-flavors in Jiang-flavored high-temperature daqu: Substances composition and main microorganisms. Food Bioscience, [PMID:] [10.1016/j.fbio.2025.107656] |
| 16. Xiaoying Li, Gang Li, Haijing Wang, Chunsheng Liu, Chunrui Rong, Fuhang Song, Caixia Chen, Junkai Wu. (2025) Characterization of volatile flavor profiles in three peach cultivars during postharvest storage at various temperatures using HS-SPME-GC–MS. Food Chemistry-X, [PMID:40497035] [10.1016/j.fochx.2025.102554] |
| 17. Jing Li, Huihui Tian, Miaomiao Dong, Yimeng Ren, Longzhu Zhou, Yujie Shi, Qingyu Zhao, Chaohua Tang, Junmin Zhang, Yueyu Bai. (2026) Elucidating key lipids driving aroma differences and potential formation pathways in marbled beef with interindividual lipid variations. FOOD CHEMISTRY, [PMID:41797043] [10.1016/j.foodchem.2026.148641] |
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