78-94-4

The CAS registry number of 3-Buten-2-one is 78-94-4. And it is a reactive organic compound with the molecular formula C₄H₆O. With EINECS registry number 201-160-6, its IUPAC name is but-3-en-2-one. In addition, it is a colorless, flammable, highly toxic liquid with a pungent odor. Besides, it is easily soluble in water, methanol, ethanol, acetone and acetic acid.

Physical properties about this chemical are: (1)ACD/LogP: 0.14; (2)ACD/LogD (pH 5.5): 0.142; (3)ACD/LogD (pH 7.4): 0.142; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 28.467; (7)ACD/KOC (pH 7.4): 28.467; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07 Å²; (11)Index of Refraction: 1.385; (12)Molar Refractivity: 20.335 cm³; (13)Molar Volume: 86.776 cm³; (14)Polarizability: 8.062 ×10^-24cm³; (15)Surface Tension: 20.82 dyne/cm; (16)Density: 0.808 g/cm³; (17)Enthalpy of Vaporization: 32.206 kJ/mol; (18)Boiling Point: 81.399 °C at 760 mmHg; (19)Vapour Pressure: 82.086 mmHg at 25°C.

Preparation of 3-Buten-2-one: it has been prepared industrially by the condensation of acetone and formaldehyde, followed by dehydration. In addition, it also can be obtained by ethenylethyne through hydration in the presence of catalyst sulfate.

Uses of 3-Buten-2-one: it can be used as a useful intermediate in organic synthesis. And it is also used in the synthesis of steroids and vitamin A. In addition, it can react with benzaldehyde to get 4-hydroxy-3-methylene-4-phenylbutan-2-one. This reaction will need reagent 4-(dimethylamino)pyridine and solvent dimethylformamide. The reaction time is 90 hours at reaction temperature of 20 °C. The yield is about 73%.

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable which can cause burns. It may cause sensitization by skin contact. In addition, it is very toxic by inhalation, in contact with skin and if swallowed. Moreover, it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of insufficient ventilation, wear suitable respiratory equipment. And you should keep away from sources of ignition and no smoking. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show label where possible). In addition, this material and/or its container must be disposed of as hazardous waste. Besides, you avoid release to the environment and you can refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)C=C
(2)Std. InChI: InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
(3)Std. InChIKey: FUSUHKVFWTUUBE-UHFFFAOYSA-N

The toxicity data is as follows: