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78-94-4

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Basic Information
CAS No.: 78-94-4
Name: Methyl vinyl ketone
Molecular Structure:
Molecular Structure of 78-94-4 (Methyl vinyl ketone)
Formula: C4H6O
Molecular Weight: 70.10
Synonyms: 1-Buten-3-one;2-Butenone;3-Oxo-1-butene;3-Oxobutene;NSC 4853;Vinylmethyl ketone;3-Buten-2-one;
EINECS: 201-160-6
Density: 0.808 g/cm3
Melting Point: -7 °C
Boiling Point: 81.399 °C at 760 mmHg
Flash Point: 20 °F
Solubility: MISCIBLE
Appearance: colourless liquid
Hazard Symbols: FlammableF; DangerousN; VeryT+
Risk Codes: 11-26/27/28-34-43-50/53-26/28
Safety: 16-26-28-36/37/39-45-60-61-38
Transport Information: UN 1251 6.1/PG 1
PSA: 17.07000
LogP: 0.76140
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Consensus Reports

Reported in EPA TSCA Inventory. EPA Extremely Hazardous Substances List.

Standards and Recommendations

ACGIH TLV: STEL CL 0.2 ppm (skin, sensitizer)
DOT Classification:  3; Label: Flammable Liquid

Specification

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%.

3-Buten-2-one can react with benzaldehyde to get 4-hydroxy-3-methylene-4-phenylbutan-2-one

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:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo intraperitoneal 15mg/kg (15mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
National Technical Information Service. Vol. OTS0555304,
guinea pig LDLo oral 15mg/kg (15mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
National Technical Information Service. Vol. OTS0555304,
mouse LC50 inhalation 8mg/m3/2H (8mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 88, 1982.
mouse LD50 intraperitoneal 76mg/kg (76mg/kg)   Personal Communication from H. Zollner, Institut fur Biochemie, Der Universitat, Gras, Oct. 23, 1975Vol. 23OCT1975,
mouse LD50 oral 23300ug/kg (23.3mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 58(10), Pg. 4, 1993.
rat LC50 inhalation 7mg/m3/4H (7mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 88, 1982.
rat LD50 oral 23100ug/kg (23.1mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 58(10), Pg. 4, 1993.
rat LDLo intraperitoneal 15mg/kg (15mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. OTS0555304,