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

CAS: 623-70-1 Cat. No.: E156252 Formule: C₆H₁₀O₂ Poids moléculaire: 114.14 Beilstein Registry Number: 2(4)1500 Numéro CE: 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

Vue d’ensemble

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

Synonymes

.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

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

FedEx DG Service

Pureté

≥98%(GC)

Noms et identifiants

• Pubchem Sid: 488189720
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189720
• Sourires canoniques: 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+
• Isomères SMILES: CCOC(=O)/C=C/C
• RTECS: GQ3500000
• CAS alternatif: 10544-63-5
• Poids moléculaire: 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
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

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

Cibles associées (non humaines)

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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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Not miscible in water.
• Sensibilité: Air sensitive
• Indice de réfraction: 1.43
• Point d'éclair (°F): 35.6℉
• Point d'éclair (°C): 2°C
• Point d'ébullition (°C): 141-143°C
• Poids moléculaire: 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

Références

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]

Foire aux questions

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.