Ethyl Crotonate - ≥98%(GC) , CAS No.623-70-1

CAS: 623-70-1 Cat. No.: E156252 分子式: C₆H₁₀O₂ 分子量: 114.14 Beilstein Registry Number: 2(4)1500 EC番号: 210-808-7

GRADE & PURITY ≥98%(GC)

Synonyms

.alpha.-Crotonic acid ethyl ester, trans- | ETHYL CROTONATE | Ethyl crotonate, 96% | ETHYL-(E)-2-BUTENOATE [FCC] | Z336080000 | Ethyl crotonate, 99% | Ethylester kyseliny krotonove | (E)-CH3CH=CHCOOC2H5 | 2-Butenoic acid, ethyl ester, (E)- | ETHYL-(E)-2-B

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

概要

Ethyl trans-2-butenoate is a volatile flavor compound found in fruits such as cashew apple, African star apple, naranjilla fruit and sweet passion fruit.

Specifications

同義語

.alpha.-Crotonic acid ethyl ester, trans- | ETHYL CROTONATE | Ethyl crotonate, 96% | ETHYL-(E)-2-BUTENOATE [FCC] | Z336080000 | Ethyl crotonate, 99% | Ethylester kyseliny krotonove | (E)-CH3CH=CHCOOC2H5 | 2-Butenoic acid, ethyl ester, (E)- | ETHYL-(E)-2-B

仕様と純度

≥98%(GC)

保管条件

Room temperature,Argon charged

入荷

FedEx DG Service

純度

≥98%(GC)

名前と識別子

• パブケム・シド: 488189720
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488189720
• カノニカル・スマイル: CCOC(=O)C=CC
• IUPAC Name: ethyl (E)-but-2-enoate
• InChIKey: ZFDIRQKJPRINOQ-HWKANZROSA-N
• INCHI: 1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
• 異性体SMILES: CCOC(=O)/C=C/C
• RTECS: GQ3500000
• 代替CAS番号: 10544-63-5
• 分子量: 114.14
• Beilstein: 2(4)1500
• Reaxy-Rn: 1720418
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720418&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate 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
• 説明: 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: Not available

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

関連ターゲット（非人間）

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Not miscible in water.
• 感度: Air sensitive
• 屈折率: 1.43
• 引火点（°F）: 35.6℉
• 引火点（°C）: 2°C
• 沸点（°C）: 141-143°C
• 分子量: 114.140 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 94.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

参考文献

1. Yanrui Ma, Qingbo Deng, Yongjing Du, Jinying Ren, Yefu Chen, Xiaohang Liu, Xuewu Guo, Dongguang Xiao.  (2020)  Biosynthetic Pathway for Ethyl Butyrate Production in Saccharomyces cerevisiae.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:32186186] [10.1021/acs.jafc.0c00750]

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 623-70-1, the molecular formula is C6H10O2, and the molecular weight is 114.14 g/mol. InChIKey ZFDIRQKJPRINOQ-HWKANZROSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.