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

CAS: 623-70-1 Cat. No.: E156252 Molecular Weight: 114.14 Beilstein Registry Number: 2(4)1500 EC Number: 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

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Overview

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

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

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488189720
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189720
• Canonical Smiles: 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+
• Isomeric SMILES: CCOC(=O)/C=C/C
• RTECS: GQ3500000
• Alternate CAS: 10544-63-5
• Molecular Weight: 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
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Associated Targets(non-human)

Aspergillus niger (16508 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

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Mucor mucedo (338 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not miscible in water.
• Sensitivity: Air sensitive
• Refractive Index: 1.43
• Flash Point(°F): 35.6℉
• Flash Point(°C): 2°C
• Boil Point(°C): 141-143°C
• Molecular Weight: 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

References

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]