550-37-8

Basic information

• Product Name: 2-PENTANOYLBENZOIC ACID
• Synonyms: LIGUSTICUMIC ACID;2-VALERYLBENZOIC ACID;2-PENTANOYLBENZOIC ACID;O-VALERYLBENZOIC ACID;2-Valerylbenzoic acid Ligusticumic acid o-Valerylbenzoic acid;2-(1-Oxopentyl)benzoic acid;Butylphthalide Impurity 3
• CAS NO: 550-37-8
• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24
• Mol File: 550-37-8.mol
• Article Data: 11

Chemical Properties

• Boiling Point: 353.8 °C at 760 mmHg
• Flash Point: 182 °C
• Appearance: /
• Density: 1.126g/cm³
• Vapor Pressure: 1.29E-05mmHg at 25°C
• Refractive Index: 1.536
• PKA: 3.40±0.36(Predicted)
• CAS DataBase Reference: 2-PENTANOYLBENZOIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 2-PENTANOYLBENZOIC ACID(550-37-8)
• EPA Substance Registry System: 2-PENTANOYLBENZOIC ACID(550-37-8)

Safety Data

• Hazardous Substances Data: 550-37-8(Hazardous Substances Data)

Usage

Description

2-PENTANOYLBENZOIC ACID is an organic compound with the molecular structure featuring a pentanoyl chain attached to a benzoic acid moiety. It is characterized by its chemical properties and potential applications in various industries.

Uses

Used in Pharmaceutical Industry:
2-PENTANOYLBENZOIC ACID is used as an intermediate in the synthesis of various pharmaceutical compounds, such as N-butylphthalide, which is known to alleviate blood-brain barrier impairment in rats exposed to carbon monoxide. Its unique structure allows it to be a versatile building block for the development of new drugs and therapeutic agents.
Used in Chemical Synthesis:
2-PENTANOYLBENZOIC ACID is used as a key component in the synthesis of various organic compounds, including those with potential applications in the fields of materials science, agrochemicals, and specialty chemicals. Its reactivity and functional groups make it a valuable precursor for the creation of novel molecules with specific properties and functions.
Used in Research and Development:
2-PENTANOYLBENZOIC ACID serves as a valuable research tool for scientists and researchers working on the development of new chemical processes, materials, and pharmaceuticals. Its unique structure and properties can provide insights into the behavior of similar compounds and contribute to the advancement of scientific knowledge in various fields.

InChI:InChI=1/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)

Upstream product

• 64624-87-9 2-(1-oxypentyl)-benzoic acid methyl ester 
• 109-65-9 1-bromo-butane 
• 85-44-9 phthalic anhydride 
• 693-03-8 n-butyl magnesium bromide 
• 3431-67-2 di-n-butylcadmium 
• 72917-31-8 (Z)-3-(1-butylidene)phthalide 
• 2306-33-4 monoethyl phthalate 
• 4376-18-5 Monomethyl phthalate 

Downstream Products

• 64624-87-9 2-(1-oxypentyl)-benzoic acid methyl ester 
• 551-08-6 3-butylidenephthalide 
• 3413-15-8 butylphthalide 
• 131379-20-9 Ethyl o-(1-oxopentyl)benzoate 
• 1580457-30-2 2-(hex-1-en-2-yl)benzoic acid 

Relevant articles and documents

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Preparation method of butylphthalide and pharmaceutical intermediate thereof

The present invention provides a new pharmaceutical intermediate and a method for preparing butylphthalide by using the new pharmaceutical intermediate. According to the method, o-phthalic acid monoester as a raw material and valerate are subjected to ester condensation, o-pentanoylbenzoic acid is prepared through hydrolysis and decarboxylation, and reducing with sodium borohydride and ring closure are performed to obtain the product. According to the present invention, the method has characteristics of inexpensive and easily-available raw material, mild reaction condition, no high-temperaturereaction, no Grignard reaction, production energy consumption reducing, production cost reducing and operation safety improving.

Ligustrazine-butyphthalide combination compound, preparation method of ligustrazine-butyphthalide combination compound, and application of ligustrazine-butyphthalide combination compound to pharmaceuticals

The invention discloses a ligustrazine-butyphthalide combination compound, a preparation method of the ligustrazine-butyphthalide combination compound and an application of the ligustrazine-butyphthalide combination compound to pharmaceuticals. The ligustrazine-butyphthalide combination compound has the following structural formula I as in the description. The phthalic anhydride and the ligustrazine are taken as starting materials, bromization, nucleophilic addition, catalytic dehydration, ester hydrolysis, reduction and esterification reactions are conduced to prepare the ligustrazine-butyphthalide combination compound; a pharmaceutical composition takes the ligustrazine-butyphthalide combination compound as an active pharmaceutical ingredient and is a pharmaceutically acceptable carrier, excipient, diluent, adjuvant, intermedium or a composition. The prepared ligustrazine-butyphthalide combination compound has an excellent effect of inhibiting in-vitro platelet aggregation (ADP) induced platelet aggregation, has a better in-vivo pharmacokinetics properties, and can be used for preventing and treating cardiovascular and cerebrovascular diseases, vascular senile dementia and the complications.