Tiglic acid - ≥98% , CAS No.80-59-1

CAS: 80-59-1 Cat. No.: T107164 Peso molecular: 100.12 Beilstein Registry Number: 1236500 Número EC: 201-295-0

GRADE & PURITY ≥98%

Synonyms

(2E)-2-Methyl-2-butenoate | 2-methyl-2E-butenoic acid | 4-13-00-02661 (Beilstein Handbook Reference) | epsilon-Tiglate | METHYL-2-BUTENOIC ACID, TRANS-2- | 2-Methyl-2-butenoic acid | A839954 | DTXSID80883257 | Tiglinsaeure | (2E)-2-methylbut-2-enoic acid

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

(2E)-2-Methyl-2-butenoate | 2-methyl-2E-butenoic acid | 4-13-00-02661 (Beilstein Handbook Reference) | epsilon-Tiglate | METHYL-2-BUTENOIC ACID, TRANS-2- | 2-Methyl-2-butenoic acid | A839954 | DTXSID80883257 | Tiglinsaeure | (2E)-2-methylbut-2-enoic acid

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504756972
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756972
• Sonrisas canónicas: CC=C(C)C(=O)O
• IUPAC Name: (E)-2-methylbut-2-enoic acid
• InChIKey: UIERETOOQGIECD-ONEGZZNKSA-N
• INCHI: 1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
• Isómeros SMILES: C/C=C(\C)/C(=O)O
• WGK Alemania: 2
• RTECS: GQ5430000
• Número ONU: 3261
• Grupo de embalaje: I
• Peso molecular: 100.12
• Beilstein: 1236500
• Reaxy-Rn: 8541120
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8541120&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched fatty acid - Unsaturated 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
• Descripción: This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• External Descriptors: Branched 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

Objetivos asociados (humanos)

FFAR2 Tchem Free fatty acid receptor 2 (0 Activities)

Discover Target: FFAR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Objetivos asociados (no humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water, soluble in alcohol and ether
• Sensibilidad: Hygroscopic；Heat sensitive
• Punto de ebullición (°C): 198.4°C
• Punto de fusión (°C): 64°C
• Peso molecular: 100.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 100.052 Da
• Monoisotopic Mass: 100.052 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• 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

Referencias

1. Xiaoying Li, Gang Li, Haijing Wang, Chunsheng Liu, Chunrui Rong, Fuhang Song, Caixia Chen, Junkai Wu.  (2025)  Characterization of volatile flavor profiles in three peach cultivars during postharvest storage at various temperatures using HS-SPME-GC–MS.  Food Chemistry-X,      [PMID:40497035] [10.1016/j.fochx.2025.102554]