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

CAS: 645-62-5 Cat. No.: E156033 Molecular Weight: 126.2 EC Number: 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

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

Specifications & Purity

≥94%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥94%(GC)

Names and Identifiers

• Pubchem Sid: 488195395
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195395
• Canonical Smiles: 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+
• Isomeric SMILES: CCC/C=C(\CC)/C=O
• RTECS: MP6300000
• UN Number: 1988
• Packing Group: I
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Medium-chain aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Flash Point(°F): 309.9 °F
• Flash Point(°C): 154.4 °C
• Boil Point(°C): 175°C(lit.)
• Molecular Weight: 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

References

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]