trans-2-Methyl-2-butenal - ≥95%(GC) , CAS No.497-03-0

CAS: 497-03-0 Cat. No.: T161495 Molecular Weight: 84.12 EC Number: 207-833-0 PubChem CID: 5321950

GRADE & PURITY ≥95%(GC)

Synonyms

Crotonaldehyde, 2-methyl-, (E)- | 2-Methylcrotonaldehyde, (E)- | 2-Butenal, 2-methyl-, (E)- | 27ZVE2K81C | DTXCID0029264 | 2-Methylbut-2-en-1-al, (E)- | Tiglic aldehyde, >=96% | ACWQBUSCFPJUPN-HWKANZROSA- | 2-Butenal, 2-methyl-, (2E)- | 2-METHYL-2-BUTENAL

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Tiglic aldehyde was used in the concise total synthesis of 7-demethylpiericidin A1[1]. It was used as starting reagent during the synthesis of: · alkyl-branched tetraene hydrocarbons, pheromone component for dried fruit beetle · E,E-2,4-dimethyl-2,4-hexa dienal, volatile constituents of the defensive secretions of Leiobunum nigripalpi · 4-methyl-2,4-hexadiene-1-ol

Specifications

Synonyms

Crotonaldehyde, 2-methyl-, (E)- | 2-Methylcrotonaldehyde, (E)- | 2-Butenal, 2-methyl-, (E)- | 27ZVE2K81C | DTXCID0029264 | 2-Methylbut-2-en-1-al, (E)- | Tiglic aldehyde, >=96% | ACWQBUSCFPJUPN-HWKANZROSA- | 2-Butenal, 2-methyl-, (2E)- | 2-METHYL-2-BUTENAL

Specifications & Purity

≥95%(GC)

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%(GC)

Names and Identifiers

• Pubchem Sid: 488195344
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195344
• Canonical Smiles: CC=C(C)C=O
• IUPAC Name: (E)-2-methylbut-2-enal
• InChIKey: ACWQBUSCFPJUPN-HWKANZROSA-N
• INCHI: 1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
• Isomeric SMILES: C/C=C(\C)/C=O
• WGK Germany: 3
• PubChem CID: 5321950
• Molecular Weight: 84.12
• Reaxy-Rn: 1698207

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated aldehydes
            • Level7 Enals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes
• Direct Parent: Enals
• Alternative Parents: Short-chain aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enal - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
• 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)

Oryza sativa (2923 Activities)

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Brassica oleracea var. capitata (55 Activities)

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Tetrahymena pyriformis (68 Activities)

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Rattus norvegicus (775804 Activities)

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Myzus persicae (1112 Activities)

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Tetranychus urticae (2600 Activities)

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Lactuca sativa (1092 Activities)

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Vitis vinifera (99 Activities)

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Brevicoryne brassicae (33 Activities)

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Frankliniella occidentalis (90 Activities)

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Malus domestica (19 Activities)

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Brassica oleracea var. italica (9 Activities)

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Pseudococcus affinis (11 Activities)

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Citrus x paradisi (5 Activities)

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Pseudococcus viburni (11 Activities)

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Persea americana (5 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water
• Sensitivity: air sensitive
• Refractive Index: 1.448
• Flash Point(°F): 64°F
• Flash Point(°C): 18℃
• Boil Point(°C): 117-119°C
• Molecular Weight: 84.120 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 84.0575 Da
• Monoisotopic Mass: 84.0575 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 72.000
• 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

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