Crotonic acid

Base Information

• Chemical Name: Crotonic acid
• CAS No.: 107-93-7
• Deprecated CAS: 15105-17-6
• Molecular Formula: C4H6O2
• Molecular Weight: 86.0904
• Hs Code.: 29161940
• European Community (EC) Number: 203-533-9,223-077-4
• ICSC Number: 0423
• NSC Number: 8751
• UN Number: 2823
• UNII: YW5WZZ4O5Q
• DSSTox Substance ID: DTXSID30880973
• Nikkaji Number: J367K,J109.464E
• Wikipedia: Crotonic acid
• Wikidata: Q414207
• Metabolomics Workbench ID: 617
• ChEMBL ID: CHEMBL1213528
• Mol file: 107-93-7.mol

Synonyms:3-methylacrylic acid;crotonic acid;trans-2-butenoic acid

Chemical Property of Crotonic acid

Chemical Property:

• Appearance/Colour: White to light yellow crystalline flakes
• Vapor Pressure: 0.19 mm Hg ( 20 °C)
• Melting Point: 72 °C
• Refractive Index: 1.4228
• Boiling Point: 177 °C at 760 mmHg
• PKA: 4.69(at 25℃)
• Flash Point: 81.6 °C
• PSA: 37.30000
• Density: 1.027 g/cm³
• LogP: 0.64710
• Storage Temp.: Store below +30°C.
• Solubility.: H2O: soluble
• Water Solubility.: 94 g/L (25 ºC)
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 86.036779430
• Heavy Atom Count: 6
• Complexity: 73.6
• Transport DOT Label: Corrosive

Purity/Quality:

99.0% min ^*data from raw suppliers

Crotonic acid 99+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,N,Xi
• Hazard Codes: C,N,Xi
• Statements: 21/22-34-50/53-36/37/38
• Safety Statements: 26-36/37/39-45-61-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: CC=CC(=O)O
• Isomeric SMILES: C/C=C/C(=O)O
• Inhalation Risk: A harmful concentration of airborne particles can be reached quickly when dispersed, especially if powdered.
• Effects of Short Term Exposure: The substance is corrosive to the eyes. The substance may be irritating to the respiratory tract.
• Uses: trans-Crotonic acid is used in the copolymerization of crotonic acid hydrogel systems by using gamma-rays. The crosslinked copolymeric crotonic acid hydrogels release fertilizers and drugs that help to prevent environmental pollution.

Technology Process of Crotonic acid

There total 110 articles about Crotonic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 60.0%

carbon monoxide (201230-82-2) + allyl alcohol (107-18-6) → but-3-enoic acid (625-38-7) + (E)-but-2-enoic acid (107-93-7) + allyl crotonate (5453-44-1) + allyl-3-butenoate

Guidance literature:

With palladium diacetate; 1,4-di(diphenylphosphino)-butane; In tetrahydrofuran; at 110 ℃; for 18h; under 37503.8 Torr; Solvent; Glovebox; Autoclave;

DOI:10.1021/acs.organomet.0c00117

Reference yield: 27.5%

3-chlorobutyric acid (625-68-3,1951-12-8) → propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + but-3-enoic acid (625-38-7) + (E)-but-2-enoic acid (107-93-7)

Guidance literature:

With cyclohexene; In gas; at 350.1 ℃; Kinetics; Mechanism; Product distribution; ΔE(exct.);

DOI:10.1002/poc.610080302

Reference yield: 20.0%

3,3-Dichloro-2-butanone (2648-57-9) + sodium methylate (124-41-4) → (E)-but-2-enoic acid (107-93-7) + 3-methoxybutanoic acid (10024-70-1,16510-79-5) + 3,3-dimethoxy-butan-2-one (21983-72-2)

Guidance literature:

In methanol; -78 deg C, then 48 days, roomtemp.;

DOI:10.1021/jo00178a021

upstream raw materials:

4-methyloxetan-2-one

diethyl acetal

malonic acid

trans-Crotonaldehyde

Downstream raw materials:

3-methoxybutanoic acid

but-3-enoic acid

3-(p-tolylsulfonyl)butanoic acid

1-(2-hydroxy-5-methyl)phenyl-2-buten-1-one

Refernces

Vitamin A analogues. V. Synthesis of 9-, 13-, and 9,13- desmethyl homologues of vitamin A.

10.1016/0040-4020(66)80130-8

The research aimed to investigate the relationship between the chemical structure and biological activity of vitamin A by synthesizing 9-, 13-, and 9,13-desmethyl homologues of vitamin A acetate. The study concluded that the presence of both methyl groups on the sidechain of the all-trans system is essential for growth-promoting properties, as the all-trans-13- and all-trans-9,13-desmethyl vitamin A acetates showed no activity, while the all-trans-9-desmethyl vitamin A acetate exhibited only about 4% of the activity compared to all-trans-vitamin A acetate. The synthesis involved chemicals such as truns-ionylidene acetaldehyde, truns-(2’,6’,6’-trimethylcyclohexen-1’-yl-1’)-pentadiene 2,4- dial, phosphonates of the appropriate crotonic acid esters, and reagents like lithium aluminum hydride (LAH) or diisobutylaluminum hydride (DIBAH) for reduction steps. Biological investigations were conducted to assess the growth-promoting properties of these synthesized compounds.

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