trans-2-Hexenoic acid - ≥99% , CAS No.13419-69-7

CAS: 13419-69-7 Cat. No.: H107513 Molecular Weight: 114.14 Beilstein Registry Number: 1720443 EC Number: 236-528-5

GRADE & PURITY ≥99%

Synonyms

C6:1n-4 | (2E)-hex-2-enoic acid | (E)-hexenoic acid | (2E)-HEXENOIC ACID | H0383 | trans-2-Hexenoic acid | alpha,beta-hexenoic acid | (2E)-2-Hexenoic acid | QSPL 013 | UNII-BXY1L20879 | alpha.beta-Hexensaeure | DTXSID60884601 | LMFA01030008 | NIONDZDPPYHY

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

C6:1n-4 | (2E)-hex-2-enoic acid | (E)-hexenoic acid | (2E)-HEXENOIC ACID | H0383 | trans-2-Hexenoic acid | alpha, beta-hexenoic acid | (2E)-2-Hexenoic acid | QSPL 013 | UNII-BXY1L20879 | alpha.beta-Hexensaeure | DTXSID60884601 | LMFA01030008 | NIONDZDPPYHY

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCC=CC(=O)O
• IUPAC Name: (E)-hex-2-enoic acid
• InChIKey: NIONDZDPPYHYKY-SNAWJCMRSA-N
• INCHI: 1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
• Isomeric SMILES: CCC/C=C/C(=O)O
• WGK Germany: 3
• UN Number: 2829
• Molecular Weight: 114.14
• Beilstein: 1720443
• Reaxy-Rn: 1720441
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720441&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Unsaturated fatty acids Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• External Descriptors: Unsaturated fatty acids

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(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Zygosaccharomyces bailii (36 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Soluble in Alcohol
• Sensitivity: Light sensitive; Air sensitive
• Freezing Point(°C): 32 °C
• Refractive Index: 1.438
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 217°C
• Melt Point(°C): 33-35°C
• Molecular Weight: 114.140 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 37.300 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

References

1. Wenwen Yang, Xiaoping Zhang, Jun Zhang, Guoshuan Wang, Hailong Liang, Xinglei Zhang, Konstantin Chingin, Huanwen Chen.  (2023)  Determination of C═C Positions of Unsaturated Fatty Acids in Foods via Ambient Reactive Desorption Ionization with Water Dimer Radical Cations.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:38131280] [10.1021/acs.jafc.3c05585]

2. Yuqi Yang, Weibin Ma, Eric T. Johnson, Yanli Xie, Renyong Zhao.  (2024)  Antifungal effects of three natural branched medium-chain fatty acids and their potential as fumigants against Aspergillus flavus in stored peanut seeds.  FOOD CONTROL,      [PMID:] [10.1016/j.foodcont.2024.110950]