Tiglic acid - ≥98% , CAS No.80-59-1

CAS: 80-59-1 Cat. No.: T107164 Molecular Weight: 100.12 Beilstein Registry Number: 1236500 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756972
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756972
• Canonical Smiles: 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+
• Isomeric SMILES: C/C=C(\C)/C(=O)O
• WGK Germany: 2
• RTECS: GQ5430000
• UN Number: 3261
• Packing Group: I
• Molecular Weight: 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
    • Class 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
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Associated Targets(non-human)

Rattus norvegicus (775804 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: Slightly soluble in water, soluble in alcohol and ether
• Sensitivity: Hygroscopic；Heat sensitive
• Boil Point(°C): 198.4°C
• Melt Point(°C): 64°C
• Molecular Weight: 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

References

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]