≥99.7%, Mixture of isomers 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 16 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504751521 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504751521 |
| Kanonisches Lächeln | CCOC(=O)CC(C)C |
| IUPAC Name | ethyl 3-methylbutanoate |
| InChIKey | PPXUHEORWJQRHJ-UHFFFAOYSA-N |
| INCHI | 1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3 |
| Isomere SMILES | CCOC(=O)CC(C)C |
| WGK Deutschland | 2 |
| RTECS | NY1504000 |
| UN-Nummer | 1993 |
| Verpackungsgruppe | I |
| Molekulargewicht | 130.18 |
| Beilstein | 1744677 |
| Reaxy-Rn | 1744677 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744677&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 | Lipids and lipid-like molecules |
| Klasse | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Beschreibung | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
| External Descriptors | Wax monoesters |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Datum | Artikel |
|---|---|---|---|
 E2619409 | Certificate of Analysis | May 12, 2026 | E108585 |
| E2619417 | Certificate of Analysis | May 12, 2026 | E108585 |
| E2619426 | Certificate of Analysis | May 12, 2026 | E108585 |
| G2327187 | Certificate of Analysis | Jul 14, 2023 | E108585 |
| G2327188 | Certificate of Analysis | Jul 14, 2023 | E108585 |
| Löslichkeit | Slightly soluble in water, miscible in alcohol, ether and benzene. |
|---|---|
| Brechungsindex | 1.397 |
| Flammpunkt (°F) | 80.6 °F |
| Flammpunkt (°C) | 26℃ |
| Siedepunkt (°C) | 131-133°C |
| Schmelzpunkt (°C) | -99°C |
| Molekulargewicht | 130.180 g/mol |
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 130.099 Da |
| Monoisotopic Mass | 130.099 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 86.900 |
| 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. Yunzi Feng, Ziming Xie, Mingtao Huang, Xing Tong, Sha Hou, Hoeseng Tin, Mouming Zhao. (2023) Decoding temperature-driven microbial community changes and flavor regulation mechanism during winter fermentation of soy sauce. FOOD RESEARCH INTERNATIONAL, [PMID:38225154] [10.1016/j.foodres.2023.113756] |
| 2. Tian-Tian Ma, Cheng Yang, Hai-Long Qian, Piming Ma, Tianxi Liu, Xiu-Ping Yan. (2023) Trifluoromethyl-Functionalized 2D Covalent Organic Framework for High-Resolution Separation of Isomers. ACS Applied Materials & Interfaces, [PMID:37367939] [10.1021/acsami.3c05369] |
| 3. Yaluan Bi, Xuan Zhang, Xuefei Chang, Jiaxin Li, Shan Xiao, Bo Zhang, Cong Dang, Linlin Sun, Hongwei Yao, Qi Fang, Fang Wang, Gongyin Ye. (2023) Olfactory behavioral responses of two Drosophila species and their pupal parasitoid to volatiles from bananas. PEST MANAGEMENT SCIENCE, 79 (11): (4309-4318). [PMID:37357260] [10.1002/ps.7628] |
| 4. Baorong Chen, Xiaodan Wang, Yumeng Zhang, Wenyuan Zhang, Xiaoyang Pang, Shuwen Zhang, Jing Lu, Jiaping Lv. (2023) Determination and Risk Assessment of Flavor Components in Flavored Milk. Foods, 12 (11): (2151). [PMID:37297397] [10.3390/foods12112151] |
| 5. Yu Mu, Jun Huang, Rongqing Zhou, Suyi Zhang, Hui Qin, Hanlan Tang, Qianglin Pan, Huifang Tang. (2023) Characterization of the differences in aroma-active compounds in strong-flavor Baijiu induced by bioaugmented Daqu using metabolomics and sensomics approaches. FOOD CHEMISTRY, [PMID:37247603] [10.1016/j.foodchem.2023.136429] |
| 6. Dongwei Wang, Yani Deng, Xiao Chen, Kai Wang, Lei Zhao, Zichen Wang, Xuwei Liu, Zhuoyan Hu. (2023) Elucidating the effects of Lactobacillus plantarum fermentation on the aroma profiles of pasteurized litchi juice using multi-scale molecular sensory science. Current Research in Food Science, [PMID:37033736] [10.1016/j.crfs.2023.100481] |
| 7. Lin Zhu, Xinlei Wang, Xuebo Song, Fuping Zheng, Hehe Li, Feng Chen, Yuhang Zhang, Fuyan Zhang. (2019) Evolution of the key odorants and aroma profiles in traditional Laowuzeng baijiu during its one-year ageing. FOOD CHEMISTRY, [PMID:31816535] [10.1016/j.foodchem.2019.125898] |
| 8. Yunzi Feng, Guowan Su, Haifeng Zhao, Yu Cai, Chun Cui, Dongxiao Sun-Waterhouse, Mouming Zhao. (2014) Characterisation of aroma profiles of commercial soy sauce by odour activity value and omission test. FOOD CHEMISTRY, [PMID:25148982] [10.1016/j.foodchem.2014.06.057] |
| 9. Yunzi Feng, Yu Cai, Guowan Su, Haifeng Zhao, Chenxia Wang, Mouming Zhao. (2013) Evaluation of aroma differences between high-salt liquid-state fermentation and low-salt solid-state fermentation soy sauces from China. FOOD CHEMISTRY, [PMID:24128458] [10.1016/j.foodchem.2013.07.072] |
| 10. Xiaoying Li, Chunsheng Liu, Junkai Wu, Kai Su, Xiao Xiao, Libin Zhang, B. Loye Eberhart, Caixia Chen, Fuhang Song. (2025) Comprehensive investigation on the dynamic changes of volatile organic compounds in three peach cultivars during fruit development. FOOD RESEARCH INTERNATIONAL, [PMID:40022387] [10.1016/j.foodres.2025.115866] |
| 11. Jiacheng Li, Cong Li, Xueli Chen, Xianyan Liao, Hui Zhou, Baocai Xu, Li Zhang, Liming Jiang. (2025) Characteristic aroma changes during the sauce-flavoured black pork processing based on HS-SPME-GC-O-MS and aroma recombination/omission experiments of the final product. FOOD RESEARCH INTERNATIONAL, [PMID:41606840] [10.1016/j.foodres.2025.117225] |
| 12. Wen-Chao Deng, Hai-Long Qian, Cheng Yang, Shu-Ting Xu, Xiu-Ping Yan. (2025) Multi-component strategy for the preparation of covalent organic frameworks-based stationary phase for high resolution separation of isomers. TALANTA, [PMID:40915031] [10.1016/j.talanta.2025.128794] |
| 13. Hexia Ding, Jiekai Yang, Mai Cheng, Xuanchen Li, Maodie Zeng, Wei Yang, Qian Wu, Xiaoye Luo, Juan Zhao, Xiande Li, Shuyi Qiu, Jianli Zhou. (2024) Comparative characterization of key compounds of Sauce-flavored rounded-Baijiu in northern and southern China and the potential possibility of similar quality of their combined products. Food Chemistry-X, [PMID:39582653] [10.1016/j.fochx.2024.101970] |
| 14. 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] |
| 15. Xiaotong Lyu, Meiyi Zhou, Qian Wang, Lihuan Lang, Kemin Linghu, Chunhui Wei, Liangcai Lin, Paul A. Kilmartin, Cuiying Zhang. (2025) Non-volatile compounds as aroma modulators in Jiangxiang-flavor Baijiu: Regional flavor differentiation and synergistic interactions with volatile aromas. FOOD CHEMISTRY, [PMID:40499427] [10.1016/j.foodchem.2025.145015] |
| 16. Kaili He, Mouming Zhao, Xing Tong, Yunzi Feng. (2025) Reveal the flavor quality changes of soy sauce during shelf life through metabolomics. FOOD CHEMISTRY, [PMID:41443118] [10.1016/j.foodchem.2025.147650] |
