3724-65-0 (2-Butenoic acid)

1. Introduction of Crotonic acid (CAS No.: 3724-65-0)

Crotonic acid (other names 2-Butenoic acid, 3-Methylacrylic acid), with its CAS registry number  3724-65-0 and its EINECS Number of 223-077-4, is a kind of short-chain unsaturated carboxylic acid. Crotonic acid has very strong reactive properties, so it has been widely applied in industries. It could be used as the organic chemical intermediates in painting, interpolymer, medicine, pesticide and so on, and it could also be applied in the synthsis of synthetic resin, plasticizer and medicines.

2. Basic information of Crotonic acid (CAS NO.: 3724-65-0)

1). General knowledge of Crotonic acid
Crotonic acid, with its CAS registry number of 3724-65-0, has other synonyms as 2-Butenoic acid. With its molecular formula of C₄H₆O₂ and molecular weight of 86.09, it is a kind of white monoclinic acicular or prismatic crystal with pungent odour. As to the solubility, crotonic acid is soluble in water to form the weak acid and it could react violently with bases, oxidants, reducing agents. Then this substance may polymerize under the influence of UV-light or moisture.
Besides, Crotonic acid (CAS NO.: 3724-65-0) belongs to the product categories which include Pharmaceutical Intermediates. When comes to its storage, you should keep this chemical dry in the dark environment and then separate it from food and feedstuffs, bases, oxidants, reducing agents. In general, the substance will be transported as molten liquid.

2). Properties of Crotonic acid
Physical properties of Crotonic acid (CAS NO.: 3724-65-0): (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.02; (4)ACD/LogD (pH 7.4): -1.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.86; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 22.2 cm³; (15)Molar Volume: 82.8 cm³; (16)Polarizability: 8.8×10^-24cm³; (17)Surface Tension: 34.2 dyne/cm; (18)Density: 1.039 g/cm³; (19)Flash Point: 81.6 °C; (20)Enthalpy of Vaporization: 45.57 kJ/mol; (21)Boiling Point: 177 °C at 760 mmHg; (22)Vapour Pressure: 0.505 mmHg at 25°C.

3). Preparation and Use of Crotonic acid
Preparation of Crotonic acid (CAS NO.: 3724-65-0): Prop-2-en-1-ol could react with carbon monoxide to give the product. And this reaction need the catalytic agent of bis(dibenzylideneacetone)palladium(0), 1,4-bis(diphenylphosphino)butane and the reaction happens in the presence of dissolvant of 1,2-dimethoxy-ethane with the reaction time of 48 hour(s) and reaction temperature of 190 ℃ and pressure of 30400.004 and its yield is 93 %.



Use of Crotonic acid (CAS NO.: 3724-65-0): It could react with [1,4]dioxane to produce 3-[1,4]dioxan-2-yl-butyric acid, and this reaction happens in the presence of reagent of benzoyl peroxide with reaction time of 41 h and temperature of 100 ℃ and its yield is 35 %.



4). Safety information of Crotonic acid
When you are dealing with Crotonic acid (CAS NO.: 3724-65-0), you should be very careful. Below are the four kinds of dangerous conditions and the accordingly solutions.
Case 1 with Crotonic acid: If contact crotonic acid by inhalation, it may have burning sensation and it may also cause the following symptoms such as cough, headache, nausea and even the shortness of breath. If it happens, you should take a half-upright position to reat and have fresh air.
Case 2 with Crotonic acid: If contact crotonic acid by skin, it will have skin burns and may have pain. Therefore, you should remove contaminated clothes and rinse skin with plenty of water or shower.
Case 3 with Crotonic acid:  If contact crotonic acid by eyes, it will have pain, blurred vision and even several deep burns. Therefore, you should firstly rinse with plenty of water for several minutes (remove contact lenses if easily possible), then take to a doctor.
Case 4 with Crotonic acid: If contact crotonic acid by ingestion, it will have burning sensation, diarrhoea, sore throat and vomiting. Therefore, you should rinse mouth and then take a rest and do not induce vomiting.

5). Descriptors of Structure
(1)SMILES: O=C(O)C=CC
(2)InChI: InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)
(3)InChIKey: LDHQCZJRKDOVOX-UHFFFAOYAC

6). Toxicity Crotonic acid
The toxicity datas of Crotonic acid (CAS NO.: 3724-65-0) are as follows: