Methyl vinyl ketone

HCID 6570CAS 78-94-4

기본 정보

표준 SMILES
C=CC(C)=O
InChIKey
FUSUHKVFWTUUBE-UHFFFAOYSA-N
분자식
C4H6O
평균 분자량
70.09 g/mol
단동위원소 질량
70.04186481

개요

Methyl vinyl ketone appears as a clear colorless liquid with a pungent odor. Flash point 20 °F. May polymerize with the release of heat under exposure to heat or contamination. Less dense than water. Highly toxic by inhalation. Causes burns to skin, eyes and mucous membranes.

이름 및 식별자

우선 이름
Methyl vinyl ketone
IUPAC
but-3-en-2-one
현지명
메틸비닐케톤
영어명
Methyl vinyl ketone
분자식
C4H6O
분자량
70.09

이름 및 동의어

METHYL VINYL KETONE3-Buten-2-one78-94-4but-3-en-2-oneVinyl methyl ketoneMethylene acetone2-ButenoneAcetyl ethyleneMethylvinylketon1-Buten-3-oneMethyl ethenyl ketone3-Butene-2-one
이름 더 보기
메틸비닐케톤메틸바이닐케톤(메틸비닐케톤)메틸비닐케톤메틸 비닐 케톤1-부텐-3-온1-뷰텐-3-온2-부텐온2-뷰텐온3-부텐-2-온3-뷰텐-2-온3-옥소-1-뷰텐3-옥소부텐3-옥소뷰텐메틸 바이닐 케톤메틸렌 아세톤메틸렌아세톤뷰텐온아세틸 에틸렌MVKButenoneCH2=CHCOCH3buten-2-one3-Buten-2-onacetylethylene
Methylvinyl ketoneMethylvinylketone3-Butenone-2Acetone, methylene-Ketone, methyl vinylMethyl-vinyl-cetonegamma-Oxo-alpha-butylene3-oxo-1-butene

데이터베이스 식별자

CAS
78-94-4
PubChem CID
6570
DTXSID
DTXSID3025671
ChEMBL
CHEMBL1600824、CHEMBL73639
ChEBI
CHEBI:48058
UNII
AR7642I1MP
EC Number
201-160-6
Nikkaji
J7H

물성

구조 계산 물성

XLogP
0.5
극성 표면적
17.1 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
1
무거운 원자 수
5

실험 및 물리화학적 성질

Chemical Classes · 2건

Toxic Gases & Vapors -> Other Toxic Gases & Vapors

Flammable agents - 3rd degree

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SpringerMaterials PropertiesSchoenflies notation
LogP0.117 (estimated)
Odor · 2건

Pungent odor

Odor concn (low) = 0.5720 mg/cu m. Odor concn (high) = 0.5720 mg/cu m.

Density · 6건

0.8407 to 0.8636 at 68 to 77 °F (EPA, 1998)

0.8636 at 20 °C/4 °C; 0.8407 at 25 °C/4 °C

Saturated vapor density = 0.01714 lb/cu ft at 70 °F

Relative density (water = 1): 0.86

0.8407

0.86 @ 20°C

물리화학적 성질

녹는점
-7 °C · -7°C
끓는 점
80 °C · 80 °C
밀도
0.864 g/mL · 0.864 g/mL at 25 °C(lit.)
증기 밀도
1.3 · 1.3 (vs air)
증기압
310 mm · 310 mm Hg ( 55 °C)
굴절률
20 · n20/D 1.411(lit.)

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H225 (99.4%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 154 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

유해성 정보

Hazards IdentificationToxic/poison by inhalation (TIH/PIH)
Regulatory Information · 4건

Chemical: 3-Buten-2-one

Status: Active Update: 20-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10900

Methyl vinyl ketone: HSNO Approval: HSR003027 Approved with controls

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelPoison Inhalation Hazard Flammable Liquid Corrosive
Fire Hazards · 3건

Vapors form flammable mixtures with air, and may travel a considerable distance to a source of ignition and flash back. Polymerization may take place in containers, possibly with violent rupture of containers. Upon exposure to heat or flame, it emits toxic and irritating fumes. Container may explode in heat of fire. Vapor explosion and poison hazard indoors, outdoors, or in sewers. Polymerizes on standing. Hazardous polymerization may occur. Avoid heat or sunlight. (EPA, 1998)

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Highly flammable. Vapour/air mixtures are explosive.

Fire Potential · 2건

Dangerous fire hazard when exposed to hest, flame, or oxidizers.

... Flammable liquid ...

Health Hazards · 2건

This material is readily absorbed through the skin, causing general poisoning, similar to other ketones; inhalation has central nervous system depressant effects. It is irritating to mucous membranes and respiratory tract and to the skin; it is a lachrymator and can cause eye injury. (EPA, 1998)

· TOXIC; may be fatal if inhaled, ingested or absorbed through skin.

안전 및 보호

Fire Fighting · 2건

Use water to keep fire-exposed containers cool. Keep unnecessary people away; isolate hazard area and deny entry. Stay upwind; keep out of low areas. Wear positive pressure breathing apparatus and special protective clothing. Isolate for 1/2 mile in all directions if tank car or truck is involved in fire.

Use water spray, powder, alcohol-resistant foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4건

Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer for medical attention.

Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer for medical attention .

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Do NOT induce vomiting. Give one or two glasses of water to drink. Refer for medical attention .

Accidental Release Measures · 2건

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2건

Warning: This material is readily absorbed through the skin, causing general poisoning similar to other ketones.

General First Aid:

Safe StorageFireproof. Cool. Keep in the dark. Separated from strong reducing agents, strong oxidants and strong bases. Store only if stabilized.
Firefighting Hazards · 3건

... The inhibited monomer may ... polymerize if heated sufficiently (by exposure to fire) and lead to rupture of the containing vessel.

Vapors are heavier than air and may travel to a source of ignition and flash back. Closed containers may rupture violently when heated. Reacts violently with a broad range of materials under fire conditions. Combustion may produce irritants and toxic gases.

... Vapors are uninhibited and may form polymers and block the vents ... A harmful contamination of the air can be reached very quickly on evaporation of this substance at 20 °C.

독성 정보

Body BurdenIn a pilot study of pollutants in the milk of women living in 4 urban industrial areas in the USA, methyl vinyl ketone was detected in 1 of 8 samples(1).
InteractionsAn added stabilizer or inhibitor can influence the toxicological properties of this substance, consult an expert.
Ecotoxicity Values · 3건

EC50; Species: Pseudokirchneriella subcapitata (Green algae); Conditions: freshwater; static; Concentration: 120 ug/L (95% confidence limit: 0 to 610 ug/L) for 96 hr; Effect: population, biomass /active ingredient/

EC50; Species: Tetrahymena pyriformis (ciliated protozoan); Conditions: not specified; Concentration: 2.17 mg/L/40 hr; Effects: cell-multiplication inhibition

EC50; Species: Selenastrum capricornutum (algae)); Conditions: not specified; Concentration: 0.13 mg/L/96 hr; Effects: biomass

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 3.8(SRC), determined from a structure estimation method(2), indicates that methyl vinyl ketone is expected to have very high mobility in soil(SRC). Volatilization of methyl vinyl ketone from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 4.65X10-5 atm-cu m/mole(3). Methyl vinyl ketone is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 152 mm(4). A 0% theoretical BOD in 5 days using an acclimated sewage inoculum(5,6) suggests that biodegradation may not be an important environmental fate process in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 3.8(SRC), determined from a structure estimation method(2), indicates that methyl vinyl ketone is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 4.65X10-5 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 18 hours and 8.1 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 3.2(SRC), from an estimated log Kow of 0.41(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). A 0% theoretical BOD in 5 days using an acclimated sewage inoculum(8,9) suggests that biodegradation may not be an important environmental fate process in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), methyl vinyl ketone, which has an estimated vapor pressure of 152 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase methyl vinyl ketone is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 20 hours(SRC), calculated from its rate constant of 1.88X10-11 cu cm/molecule-sec at 25 °C(3). The rate constant for the vapor-phase reaction of methyl vinyl ketone with ozone has been estimated as 4.7X10-16 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(4). This corresponds to an atmospheric half-life of about 2.4 days at an atmospheric concentration of 7X10+11 ozone molecules per cu cm(5). The rate constant for the vapor-phase reaction of methyl vinyl ketone with nitrate has been estimated as 1.62X10-14 cu cm/molecule-sec at 25 °C(6). This corresponds to an atmospheric half-life of about 2.1 days at an atmospheric concentration of 2.4X10+8 nitrate molecules per cu cm(7).

Food Survey ValuesMethyl vinyl ketone has been identified, not quantified, in chicken and pork(1).
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

규제 정보

CERCLA Reportable Quantities · 1건

Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Methyl vinyl ketone is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 10 lbs.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
EM9800000
ridadr
UN 1251
HS 번호
29141990
risk_code
11-26/27/28-34-43-50/53-26/28-68-40

화학 및 산업

약리 정보

Mechanism of Action · 5건

... Alpha,beta-unsaturated ketones occurring in the neutral fraction (28% of the semi-volatile fraction) of cigarette smoke concentrates, including MVK, /was described/ as highly reactive electrophiles that can combine with biochemical nucleophiles and constitute a highly cytotoxic group of compounds ...

MVK has been described as a model alkylating agent and Michael acceptor which binds to cellular protein sulfhydryl groups and glutathione (GSH) ... The effect of MVK on respiration of isolated rat liver mitochondria /was examined/ and ... /MVK's/ high affinity for sulfhydryl groups /was documented/ ... MVK's cytotoxicity to freshly isolated rat kidney nephron cells /was/ described /as causing/ irreversible cellular injury with distal tubular cells showing greater susceptibility to injury from MVK than proximal tubular cells. Incubation of cells with MVK led to altered cellular GSH status and pronounced inhibition of mitochondria. MVK has been reported ... to be an excellent substrate for induction of glutathione-S-transferase based on studies with Hepa 1c1c7 murine hepatoma cells ... /It was/ postulated that such Phase II enzyme inducers may have potential chemoprotective properties.

In the study of the sensitivity of rat liver mitochondrial processes to inhibition by methyl vinyl ketone, 3 different sites were apparent: glutamate transport, inorganic phosphate transport, and succinate dehydrogenase. Methyl vinyl ketone was less effective than acrolein by one order of magnitude.

... Evidence of the mutagenicity of MVK /was cited/ as strongly suggestive that this chemical is capable of reacting with cellular DNA ... The formation under mild experimental conditions (24.3 mmoles added to 75 mL of phosphate buffer at pH 7.0 containing 1.1 mmoles of deoxyguanosine) of 2 major deoxyguanosine-MVK adducts /was demonstrated/. Two guanine adducts produced under basic conditions were also identified ... These adducts formed in vitro could play a role in the mutagenicity and/or potential tumorigenicity of this chemical /was speculated/ ...

For more Mechanism of Action (Complete) data for METHYL VINYL KETONE (6 total), please visit the HSDB record page.

Metabolism/Metabolites · 5건

... In a study of alpha,beta-unsaturated ketone reactivity toward glutathione (GSH) ... methyl vinyl ketone (MVK) /was compared/ to N-ethylmaleimide which has been documented to have high selectivity and reactivity toward sulfhydryl groups ... /and was found/ that MVK reacted 30 times slower with GSH than N-ethylmaleimide. /Alpha,beta-unsaturated ketones/

Compounds with ketone functionality are known to react reversibly with glutathione (GSH). Alpha,beta-unsaturated ketones are considered classic substrates for a reversible Michael 1,4-addition reaction in which the whole GSH molecule is added to the substrate to form conjugates ... /which/ may not always be the endpoint; reformation of reactive species may occur with significant implications relative to effects at sites distant from the site of initial exposure and/or initial conjugation. /Alpha,beta-unsaturated ketones/

... The interaction of MVK with hepatic microsomal cytochrome P-450 and its effect on hepatic microsomal drug metabolizing enzymes /was studied/ ... MVK bound to hepatic microsomal P-450 in a type I manner and that it enhanced CO-inhibitable NADPH oxidation in vitro. In rat liver mitochondria, MVK is an alkylating agent and inhibitor of cellular (mitochondrial) respiration, less potent than acrolein by one order of magnitude. It is an inhibitor of glutamate transport, inorganic phosphate transport, and succinate dehydrogenase activity.

Ketones are known to undergo metabolic transformations to the corresponding alcohols, diols, epoxides and various other metabolites. Conversion in mammals to the relatively less toxic alcohols is reported to proceed slowly. /ketones/

3-buten-2-one is a known human metabolite of butadiene.

Absorption, Distribution and Excretion · 2건

... /Methyl vinyl ketone/ can be absorbed into the body by inhalation, through the skin and by ingestion.

Readily absorbed through skin causing general poisoning of the organism.

용도 및 제조

Uses · 6건

Used as an intermediate in chemical synthesis, an alkylating agent, and a monomer in resins; it is present in cigarette smoke; [HSDB] Used as a monomer to make styrene-MVK polymers for packaging applications; [ACGIH]

Smoking cigarettes [Category: Food & Drugs]

Alkylating agent; commercial starting material for plastics; as intermediate in synthesis of steroids and vitamin A

Component of ionomer resins

Precursor of styrene-methyl vinyl ketone polymers which are useful as photodegradable polymers in packaging applications

The Diels-Alder adduct with cyclopentadiene, methyl (5-norbornen-2-yl) ketone, is used as a precursor for pharmaceuticals such as Akineton (Knoll). Derivatives of alpha-vinyl lactic acid nitrile (from 3-buten-2-one and hydrocyanic acid) are used as fungicides, eg, Ronilan (BASF). The most important product based on 3-buten-2-one is 3-methyl-2-penten-4-in-1-ol, a building block in an industrial synthesis of vitamin A.

U.S. ProductionProduction volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#2024]
Methods of Manufacturing · 4건

... By condensation of acetone and formaldehyde to 3-ketobutanol and dehydration to methyl vinyl ketone.

Preparation from vinylacetylene: Conaway, US 1967225 (1934 to DuPont)

The Mannich reaction of diethylamine, acetone, and formaldehyde. ... The diethylamine hydrochloride released by thermolysis of the Mannich base can be recycled for use in the reaction with acetone and formaldehyde.

Condensation of acetone with formaldehyde [66], [67] and subsequent elimination of water. ... The water can be eliminated from 4-hydroxy-2-butanone in the liquid or gas phase.

General Manufacturing Information3-Buten-2-one: ACTIVE
응용 분야 · 3건

개요Methyl vinyl ketone (MVK) is a stable, highly flammable, heatand light-sensitive, and colourless liquid. It is incompatible with strong bases, strong oxidising agents, and strong reducing agents and undergoes autopolymerisation. MVK is a reactive organic compound classified as an enone. It is a colourless to yellow, flammable, highly toxic liquid with a pungent odour. It is easily soluble in water, methanol, ethanol, and acetic acid. It can act as an alkylating agent. Its alkylating ability is both the source of its high toxicity and the feature that makes it a useful intermediate in organic synthesis. It polymerises spontaneously and is used in the manufacture of plastic polymers. It is also an intermediate in the synthesis of steroids and vitamin A.

용도Alkylating agent; commercial starting material for plastics; as intermediate in the synthesis of steroids and vitamin A.

일반 설명A clear colorless liquid with a pungent odor. Flash point 20 °F. May polymerize with the release of heat under exposure to heat or contamination. Less dense than water. Highly toxic by inhalation. Causes burns to skin, eyes and mucous membranes.

추가 설명

정의ChEBI: Buten-2-one is a methyl ketone that is butan-2-one with an unsaturation at position 3. It is a methyl ketone and an enone. It is functionally related to a butan-2-one and a but-1-ene.

관련 반응

499건

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