에틸 이소부티레이트 - ≥99%(GC) , CAS No.97-62-1

CAS: 97-62-1 Cat. No.: E156123 분자식: C₆H₁₂O₂ 분자량: 116.16 Beilstein Registry Number: 773846 EC 번호: 202-595-4

GRADE & PURITY ≥99%(GC)

Synonyms

에틸이소부티레이트 [FCC] | 에틸 2-메틸프로피오네이트 | FT-0625782 | WE(2:0/3:0(2Me)) | 에틸 2- 메틸-프로피오닐 | 이소 부티르산 에틸 에스테르 | 2- 메틸 프로 파노 산 에틸 에스테르 | 2- 메틸 프로 파노 산 에틸 에스테르 | 2- 메틸-프로 파노 산의 에틸 에스테르

Storage

실내 온도

Shipped In

보통

Specifications

동의어

에틸이소부티레이트 [FCC] | 에틸 2-메틸프로피오네이트 | FT-0625782 | WE(2:0/3:0(2Me)) | 에틸 2- 메틸-프로피오닐 | 이소 부티르산 에틸 에스테르 | 2- 메틸 프로 파노 산 에틸 에스테르 | 2- 메틸 프로 파노 산 에틸 에스테르 | 2- 메틸-프로 파노 산의 에틸 에스테르

사양 및 순도

≥99%(GC)

보관 조건

실내 온도

배송

보통

순수함

≥99%(GC)

이름과 식별자

• Pubchem Sid: 488180387
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180387
• 정식 스마일: 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
• 이성체 SMILES: CCOC(=O)C(C)C
• WGK 독일: 2
• RTECS: NQ4675000
• UN 번호: 2385
• 포장 그룹: II
• 분자량: 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
    • 분류 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Not miscible or difficult to mix in water. Soluble in alcohol.
• 굴절률: 1.39
• 발화점(°F): 68 °F
• 발화점(°C): 20 °C
• 끓는점(°C): 110 °C
• 녹는점(°C): -88 °C
• 분자량: 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

참고 문헌

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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]

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