(E)-2-Octenal - ≥95% , CAS No.2548-87-0

CAS: 2548-87-0 Cat. No.: O105936 Formula: C₈H₁₄O Molecular Weight: 126.2 EC Number: 219-833-8

GRADE & PURITY ≥95%

Synonyms

trans-2-Octenal

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

trans-2-Octenal

Specifications & Purity

≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

Pubchem Sid

508810525

Canonical Smiles

CCCCCC=CC=O

IUPAC Name

(E)-oct-2-enal

InChIKey

LVBXEMGDVWVTGY-VOTSOKGWSA-N

INCHI

1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+

Isomeric SMILES

CCCCC/C=C/C=O

WGK Germany

3

RTECS

RH2145000

Molecular Weight

126.2

Reaxy-Rn

1751699

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751699&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: Fatty aldehydes

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)

Pseudomonas aeruginosa (123386 Activities)

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Proteus vulgaris (5823 Activities)

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Staphylococcus aureus (210822 Activities)

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Klebsiella aerogenes (4963 Activities)

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Escherichia coli (133304 Activities)

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Streptococcus mutans (2687 Activities)

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Bacillus subtilis (32866 Activities)

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Cyberlindnera jadinii (900 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Corynebacterium ammoniagenes (75 Activities)

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Cutibacterium acnes (887 Activities)

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Penicillium chrysogenum (1593 Activities)

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Bursaphelenchus xylophilus (372 Activities)

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Malassezia (23 Activities)

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Trichophyton mentagrophytes (4846 Activities)

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Meloidogyne javanica (98 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not miscible or difficult to mix in water. Soluble in alcohol and fixed oils.
• Sensitivity: Air & light sensitive
• x_refractive_index: 1.45
• x_flash_point_drop_fahrenheit: 160°
• x_flash_point_drop_centigrade: 71℃
• x_boil_point_char: 84-86°C
• Molecular Weight: 126.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• 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: 84.600
• 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