Ethyl Isobutyrate - ≥99%(GC) , CAS No.97-62-1

CAS: 97-62-1 Cat. No.: E156123 Peso molecular: 116.16 Beilstein Registry Number: 773846 Número EC: 202-595-4

GRADE & PURITY ≥99%(GC)

Synonyms

ETHYL ISOBUTYRATE [FCC] | Ethyl 2-methylpropionate | FT-0625782 | WE(2:0/3:0(2Me)) | ethyl 2-methyl-propionyl | Isobutyric acid ethyl ester | 2-methylpropanoic acid ethyl ester | 2-methyl-propanoic acid ethyl ester | Ethyl ester of 2-methyl-propanoic acid

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

ETHYL ISOBUTYRATE [FCC] | Ethyl 2-methylpropionate | FT-0625782 | WE(2:0/3:0(2Me)) | ethyl 2-methyl-propionyl | Isobutyric acid ethyl ester | 2-methylpropanoic acid ethyl ester | 2-methyl-propanoic acid ethyl ester | Ethyl ester of 2-methyl-propanoic acid

Especificaciones y pureza

≥99%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%(GC)

Nombres e identificadores

• Pubchem Sid: 488180387
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180387
• Sonrisas canónicas: CCOC(=O)C(C)C
• IUPAC Name: ethyl 2-methylpropanoate
• InChIKey: WDAXFOBOLVPGLV-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
• Isómeros SMILES: CCOC(=O)C(C)C
• WGK Alemania: 2
• RTECS: NQ4675000
• Número ONU: 2385
• Grupo de embalaje: II
• Peso molecular: 116.16
• Beilstein: 773846
• Reaxy-Rn: 773846
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=773846&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• External Descriptors: Wax monoesters

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Not miscible or difficult to mix in water. Soluble in alcohol.
• Índice de refracción: 1.39
• Punto de inflamación (°F): 68 °F
• Punto de inflamación (°C): 20 °C
• Punto de ebullición (°C): 110 °C
• Punto de fusión (°C): -88 °C
• Peso molecular: 116.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• 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

Referencias

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. 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]

4. 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]

5. 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]

6. Jianping Wei, Yuxiang Zhang, Yue Qiu, Hong Guo, Hongmei Ju, Yuwei Wang, Yahong Yuan, Tianli Yue.  (2019)  Chemical composition, sensorial properties, and aroma-active compounds of ciders fermented with Hanseniaspora osmophila and Torulaspora quercuum in co- and sequential fermentations.  FOOD CHEMISTRY,      [PMID:31606633] [10.1016/j.foodchem.2019.125623]

7. Dehao Meng, Dongbo Zhao, Zhichao Zhao, Xiaoxue Wang, Yi Wu, Yonghui Li, Zhaolin Lv, Qilin Zhong.  (2025)  Revealing key aroma compounds and the potential metabolic pathways in sea buckthorn berries.  FOOD CHEMISTRY,      [PMID:39986073] [10.1016/j.foodchem.2025.143430]

8. 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]

9. 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]