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Atomfair Ligustilide C12H14O2 CAS 4431-01-0

Ligustilide (CAS No. 4431-01-0) is a bioactive phthalide derivative with the molecular formula C12H14O2. This compound is a key constituent found in traditional Chinese medicinal herbs such as Angelica sinensis and Ligusticum chuanxiong , renowned for its pharmacological properties. Ligustilide exists in both cis ( Z -ligustilide) and trans ( E -ligustilide) isomeric forms, with the Z -isomer being the predominant and more biologically active form. It is characterized by a butylidene side chain fused to a dihydroisobenzofuranone core, contributing to its unique chemical and therapeutic profile. Our high-purity Ligustilide (≥98% by HPLC) is rigorously tested for quality, ensuring optimal…

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Description

Ligustilide (CAS No. 4431-01-0) is a bioactive phthalide derivative with the molecular formula C12H14O2. This compound is a key constituent found in traditional Chinese medicinal herbs such as Angelica sinensis and Ligusticum chuanxiong, renowned for its pharmacological properties. Ligustilide exists in both cis (Z-ligustilide) and trans (E-ligustilide) isomeric forms, with the Z-isomer being the predominant and more biologically active form. It is characterized by a butylidene side chain fused to a dihydroisobenzofuranone core, contributing to its unique chemical and therapeutic profile.

Our high-purity Ligustilide (≥98% by HPLC) is rigorously tested for quality, ensuring optimal performance in research applications. It is supplied as a light-yellow to colorless viscous liquid or crystalline solid, soluble in organic solvents such as DMSO, ethanol, and acetonitrile. Store at -20°C under inert conditions to maintain stability. Ideal for pharmacological, phytochemical, and biochemical studies investigating anti-inflammatory, neuroprotective, and vasodilatory mechanisms.

Properties

  • CAS Number: 4431-01-0
  • Complexity: 345
  • IUPAC Name: (3Z)-3-butylidene-4,5-dihydroisobenzofuran-1-one
  • InChI: InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-
  • InChI Key: IQVQXVFMNOFTMU-FLIBITNWSA-N
  • Exact Mass: 190.099379685
  • Molecular Formula: C12H14O2
  • Molecular Weight: 190.24
  • SMILES: CCC/C=C1/C2=C(C=CCC2)C(=O)O1
  • Topological: 26.3
  • Monoisotopic Mass: 190.099379685
  • Synonyms: Ligustilide, 4431-01-0, (Z)-Ligustilide, Ligustilide A, Z-ligustilide, 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (3Z)-, 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one, 10HE68JD06, 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (Z)-, (3Z)-3-BUTYLIDENE-4,5-DIHYDRO-1(3H)-ISOBENZOFURANONE, DTXSID40863398, (3E)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one, DTXCID00812024, 694-690-6, 809-243-4, 81944-09-4, cis-ligustilide, (Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one, 3-butylidene-4,5-dihydrophthalide, CHEMBL481246, CHEBI:68232, trans-ligustilide, Ligusticide, Ligustilide?, MFCD01861511, Ligustilide, (E)-, Spectrum5_000551, 3-Butyliden-4,5-dihydro-3H-isobenzofuran-1-one, UNII-10HE68JD06, Z-Ligustilide, in acetonitrile, SCHEMBL11967666, Ligustilide, >=98% (HPLC), HMS5086H03, BCP09458, HY-N0401, MSK40092, BDBM50441016, s9385, AKOS006276856, AC-8049, CCG-266505, CS-5299, FL40394, FL65531, 1ST40092, AS-15334, DA-64972, DA-79127, C16987, F30153, BRD-K48875051-001-01-0, Q27136725, (1E)-2-(4-Chlorophenyl)-3-(4-morpholinyl)-N-[(Z)-4-pyridinylmethylidene]-3-thioxo-1-propen-1-amine, 3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone;1(3H)-Isobenzofuranone,3-butylidene-4,5-dihydro-;(3Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one

Ligustilide is widely studied for its potential therapeutic effects, including anti-inflammatory, neuroprotective, and cardiovascular benefits. Researchers utilize it to explore mechanisms in traditional medicine, particularly in treating menstrual disorders and cerebrovascular diseases. Its vasodilatory properties make it valuable for studying blood flow regulation. Additionally, Ligustilide serves as a reference standard in phytochemical analysis and quality control of herbal extracts.

Safety and Hazards

GHS Hazard Statements

  • H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

Precautionary Statements

  • P264, P270, P301+P316, P321, P330, P405, and P501

Hazard Classes and Categories

  • Acute Tox. 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.

Disclaimer

Intended Use & Restrictions

This product is sold exclusively for laboratory research, analytical testing, or non-commercial purposes.

  • Strictly prohibited: Resale, repackaging, or formulation into commercial products.
  • Not approved for human/animal use, diagnostics, or manufacturing (including pharmaceuticals, agrochemicals, or consumer goods).

Patent & Regulatory Compliance

Certain molecules may be protected by active patents or regulatory restrictions.

  • Buyers must independently verify patent status (e.g., via USPTO/EPO/CNIPA) and comply with local laws.
  • Atomfair LLC does not provide legal assurances regarding patent non-infringement or jurisdictional compliance.

Liability Release

By purchasing, the buyer agrees to:

  • Use this product only as permitted by law.
  • Indemnify Atomfair LLC against all claims arising from misuse, patent infringement, or regulatory violations.

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