2-Ethyl-2-hexenal (cis- and trans- mixture) - ≥94%(GC) , CAS No.645-62-5

CAS: 645-62-5 Cat. No.: E156033 Formula: C₈H₁₄O Peso molecolare: 126.2 Numero EC: 211-448-3

GRADE & PURITY ≥94%(GC)

Synonyms

Acrolein, 2-ethyl-3-propyl- | NSC 4787 | (2E)-2-ethyl-3-propylacrolein | (E)-2-ethyl-3-propylacrolein | EINECS 211-448-3 | (E)-2-ethylhexenal | 3-Formylhept-3-ene | AKOS006227765 | 2-ETHYL-3-PROPYLACROLEIN | AI3-08105 | NSC4787 | NSC-4787 | 2-Ethyl-2-hexe

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

Acrolein, 2-ethyl-3-propyl- | NSC 4787 | (2E)-2-ethyl-3-propylacrolein | (E)-2-ethyl-3-propylacrolein | EINECS 211-448-3 | (E)-2-ethylhexenal | 3-Formylhept-3-ene | AKOS006227765 | 2-ETHYL-3-PROPYLACROLEIN | AI3-08105 | NSC4787 | NSC-4787 | 2-Ethyl-2-hexe

Specifiche e purezza

≥94%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥94%(GC)

Nomi e identificatori

• Pubchem Sid: 488195395
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195395
• Sorrisi canonici: CCCC=C(CC)C=O
• IUPAC Name: (E)-2-ethylhex-2-enal
• InChIKey: PYLMCYQHBRSDND-SOFGYWHQSA-N
• INCHI: 1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+
• Isomeri SMILES: CCC/C=C(\CC)/C=O
• RTECS: MP6300000
• Numero UN: 1988
• Gruppo di imballaggio: I
• Peso molecolare: 126.2
• Reaxy-Rn: 1742488
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1742488&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Medium-chain aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Medium-chain aldehydes
• Alternative Parents: Enals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
• 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

Proprietà chimiche e fisiche

• Punto di infiammabilità (°F): 309.9 °F
• Punto di infiammabilità (°C): 154.4 °C
• Punto di ebollizione (°C): 175°C(lit.)
• Peso molecolare: 126.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 126.104 Da
• Monoisotopic Mass: 126.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• 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

Riferimenti

1. Zhenjing Jiang, Wuyu Wang, Xuelai Zhao, Xinghua Zhang, Qi Zhang, Longlong Ma.  (2024)  Synthesis of ultra-low freezing point alkane by self-aldol condensation of n-butyraldehyde over MgO-SiO2 catalyst followed by hydrodeoxygenation over Pd/C and HZSM-5 catalyst.  BIOMASS & BIOENERGY,      [PMID:] [10.1016/j.biombioe.2024.107380]

Domande frequenti

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

This product is supplied at ≥94% 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.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 645-62-5, the molecular formula is C8H14O, and the molecular weight is 126.2 g/mol. InChIKey PYLMCYQHBRSDND-SOFGYWHQSA-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.