Acido tiglicico - ≥98% , CAS No.80-59-1

CAS: 80-59-1 Cat. No.: T107164 Formula: C₅H₈O₂ Peso molecolare: 100.12 Beilstein Registry Number: 1236500 Numero 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

Conservare a 2-8°C, essiccato

Shipped In

Ghiaccio umido

Specifications

Sinonimi

(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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Conservare a 2-8°C, essiccato

Spedito in

Ghiaccio umido

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 504756972
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756972
• Sorrisi canonici: 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+
• Isomeri SMILES: C/C=C(\C)/C(=O)O
• WGK Germania: 2
• RTECS: GQ5430000
• Numero UN: 3261
• Gruppo di imballaggio: I
• Peso molecolare: 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
    • Classe 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
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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)

Obiettivi associati (non umani)

Rattus norvegicus (775804 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Slightly soluble in water, soluble in alcohol and ether
• Sensibilità: Hygroscopic；Heat sensitive
• Punto di ebollizione (°C): 198.4°C
• Punto di fusione (°C): 64°C
• Peso molecolare: 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

Riferimenti

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]

2. Wenyu Li, Yafang Chen, Mingjiang Lu, Juan Zou, Xiang Yu, Kang He.  (2026)  Design, Synthesis, and Biological Evaluation of N‐Acyl Pregnane Alkaloid Ester Derivatives as Acetylcholinesterase and α‐Glucosidase Inhibitors.  CHEMISTRY & BIODIVERSITY,  23  (8): (e71552).  [PMID:42555857] [10.1002/cbdv.71552]

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 80-59-1, the molecular formula is C5H8O2, and the molecular weight is 100.12 g/mol. InChIKey UIERETOOQGIECD-ONEGZZNKSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.