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1,3-에폭시부탄

2-Methyloxetane

HCID 16565
노트반응
기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
2167-39-7
표준 SMILES
CC1CCO1
InChIKey
FZIIBDOXPQOKBP-UHFFFAOYSA-N
분자식
C4H8O
평균 분자량
72.11 g/mol
단동위원소 질량
72.05751487

이름 및 식별자

우선 이름
2-Methyloxetane
IUPAC
2-methyloxetane
현지명
1,3-에폭시부탄
영어명
1,3-Epoxybutane
분자식
C4H8O
분자량
72.11

이름 및 동의어

2-Methyloxetane1,3-epoxybutaneOxetane, 2-methyl-1,3-BUTYLENE OXIDEHSDB 1656BRN 0102394UNII-05JH3GJ6W95-17-01-00054 (Beilstein Handbook Reference)2Methyloxetan2MethyloxetaneOxetane, 2methyl1,3Butylene oxide
이름 더 보기
1,3-에폭시부탄
Butane, 1,3epoxyRefChem:883541Methyltrimethylene oxideOxetane, 2-methyl-(9CI)2-METHYLOXETANE, (+-)-972-883-9FZIIBDOXPQOKBP-UHFFFAOYSA-N2167-39-7

데이터베이스 식별자

CAS
2167-39-7
PubChem CID
16565
DTXSID
DTXSID20870944
UNII
05JH3GJ6W9
EC Number
972-883-9
Nikkaji
J64.654G

물성

구조 계산 물성

XLogP
0.6
극성 표면적
9.2 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
5
형식 전하
0
복잡도
34.6

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Organic Compounds
Polymerization · 2건

Highly reactive chemically; capable of polymerizing exothermically. /Butylene oxides/

May react violently with materials having labile hydrogen, in presence of acids, alkalies and certain salts. /Butylene oxides/

Vapor Pressure218.0 [mmHg]
Stability/Shelf LifeLiquids are relatively stable.
Other Experimental Properties · 2건

LESS VOLATILE & MORE ODOROUS THAN ETHYLENE OXIDE OR PROPYLENE OXIDE /BUTYLENE OXIDES/

Water white liquids. Sweetish odor, somewhat like butyric acid and disagreeable. Boiling point = 54 °C. Melting point is less than -50 °C. Specific gravity = 0.815. Water solubility >= 10 g/100 g water at 25 °C. Miscible with aliphatic and aromatic solvents. Index of refraction = 1.378. Vapor density = 1.36 (Air= 1) /Butylene oxides/

물리화학적 성질

녹는점
60 °C · 60 °C
끓는 점
59 °C · 59°C (estimate)
밀도
0.841 · 0.8410
굴절률
1.3885 · 1.3885

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Fire PotentialButylene oxides are highly flammable...
Hazards SummaryEmergency treatment: irritants; [HSDB] Acts as general anesthetic with intraperitoneal LDLo (mouse) = 1500 mg/kg; [RTECS]
Special Reports · 1건

BOGYO DA ET AL; INVESTIGATION OF SELECTED POTENTIAL ENVIRONMENTAL CONTAMINANTS: EPOXIDES; REPORT (EPA-560/11-80-005, TR-80-535, ORDER NO PB80-183197) 217 (1980). A REVIEW ON THE POTENTIAL ENVIRONMENTAL & HEALTH HAZARDS ASSOCIATED WITH THE USE OF ETHYLENE OXIDE, PROPYLENE OXIDE, BUTYLENE OXIDE, & DIEPOXYBUTANE.

NFPA Hazard Classification · 4건

2 - Materials that, under emergency conditions, can cause temporary incapacitation or residual injury.

3 - Liquids and solids that can be ignited under almost all ambient temperature conditions. Materials produce hazardous atmospheres with air under almost all ambient temperatures or, though unaffected by ambient temperatures, are readily ignited under almost all conditions.

2 - Materials that readily undergo violent chemical changes at elevated temperatures and pressures.

W - No water: Materials that react violently or explosively with water.

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

화학 및 산업

약리 정보

Mechanism of Action · 1건

Groups of industrial and lab chemicals were tested for their alkylation activity using 4-(p-nitrobenzyl)pyridine and deoxyguanosine as nucleophiles. The alkylation activity was compared with mutagenicity of the chemicals to Escherichia coli WP2 uvrA without metabolic activation. All the epoxide-containing compounds including simple epoxides and glycidyl ethers elicited alkylation activity and mutagenicity. There was a reasonable correlation between the rate of alkylation and mutagenic potency. All the methylating and ethylating compounds tested were active but no correlation was observed between rate of alkylation and mutagenic potency, apparently due to the different types of alkylation products formed. There was no evidence among the chemicals tested of an alkylating nonmutagen. Thus, evidence of alkylation activity appears to indicate mutagenic risk. /Epoxides/

Absorption, Distribution and ExcretionApparently butylene oxide is not absorbed through skin in amounts sufficient to cause systemic effects.

용도 및 제조

U.S. Exports · 2건

(1972) No Data

(1975) No Data

U.S. Imports · 2건

(1972) No Data

(1975) No Data

U.S. Production(1972) NOT COMMERCIALLY SIGNIFICANT
Methods of Manufacturing · 1건

Simple monoepoxy compounds such as ... butylene ... oxides may be prepared commercially from corresponding unsaturated aliphatic hydrocarbon through intermediate formation of chlorohydrin. Chlorohydrin is then treated with alkali to form epoxide. /Butylene oxides/

응용 분야 · 1건

용도2-Methyloxetane is a derivative of oxetane which has been increasingly exploited for its contrasting behaviours; such as its influence on physicochemistry properties as a stable motif in medicinal chemistry and its propensity to undergo ring-opening reactions as a synthetic intermediate.

관련 반응

0건
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현재 필터 조건에 해당하는 반응 기록이 없습니다.

화합물 노트

불러오는 중…

이 페이지에서기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
Henry's Law Constant
1.2 · 1.2×10-1 mol/(m3Pa) at 25℃, HSDB (2015)
Skin, Eye, and Respiratory Irritations · 2건

The straight chain mixed isomers of butylene oxide are primary irritants of the eyes and skin; however, skin irritation is not likely to follow vapor exposure alone. Although vapors are moderately anesthetic, the concentrations required are very disagreeable. The hazard from inhalation is not great. Excessive exposure to vapors would be expected to cause irritation of lung and its sequelae. /Butylene oxides/

Irritating nature of butylene oxide vapor makes it unlikely that persons would remain in acutely toxic concn for any length of time. /Butylene oxide/

안전 및 보호

Disposal Methods · 2건

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Preventive Measures · 2건

SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

Same general precautions should be taken when handling butylene oxides as when handling ethylene oxide.

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 4(SRC), determined from a structure estimation method(2), indicates that 1,3-butylene oxide is expected to have very high mobility in soil(SRC). Volatilization of 1,3-butylene oxide from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 8.4X10-5 atm-cu m/mole(SRC), calculated using a fragment constant estimation method(3). The potential for volatilization of 1,3-butylene oxide from dry soil surfaces may exist(SRC) based upon an estimated vapor pressure of 218 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data were not available(SRC, 2006); however, a similar compound, ethylene oxide is readily biodegradable in screening tests(5,6).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 4(SRC), determined from a structure estimation method(2), indicates that 1,3-butylene oxide is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 8.4X10-5 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 7 hours and 6 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 3(SRC), from an estimated log Kow of 0.86(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data were not available(SRC, 2006); however, a similar low molecular weight epoxide (ethylene oxide) is biodegradable(8,9). 1,3-Butylene oxide is expected to hydrolyze, based on hydrolysis half-lives of 14 days and 9 days for ethylene oxide in freshwater and 3% saltwater, respectively at pH 7(9)

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,3-butylene oxide, which has an estimated vapor pressure of 218 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 1,3-butylene oxide 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 2 days(SRC), calculated from its rate constant of 7.3X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1,3-butylene oxide can be estimated to be 4(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,3-butylene oxide is expected to have very high mobility in soil(SRC).

Human Toxicity Excerpts · 2건

/SIGNS AND SYMPTOMS/ Pain, conjunctival irritation, and transient corneal injury may be expected from ... /ocular applications of liquid/ in humans.

/OTHER TOXICITY INFORMATION/ The hazard to health of butylene oxides is not as great as for either ethylene oxide or propylene oxide. They are less volatile, more odorous, and less toxic. Excessive exposure, however, can result in eye, skin, and respiratory injury. ... The toxicological information available on the butylene oxides has been derived from studies on mixed isomers.

Artificial Pollution Sources · 1건

1,3-Butylene oxide may be a minor constituent of other butylene oxides; their production and use in the manufacture of butylene glycols, gasoline additives, as acid scavengers, and stabilizers for chlorinated solvents may result in its release to the environment through various waste streams(1) may result in its release to the environment through various waste streams(SRC).

Environmental Biodegradation · 1건

No biodegradation data were located for 1,3-butylene oxide(SRC, 2006); however, structurally similar epoxides generally biodegrade readily in screening tests(SRC). Ethylene oxide at 100 mg/L achieved 100% of its theoretical BOD using an activated sludge inoculum at 30 mg/L over a 4 week incubation period in the Japanese MITI Test(1).

Environmental Bioconcentration · 1건

An estimated BCF of 3 was calculated for 1,3-butylene oxide(SRC), using an estimated log Kow of 0.86(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1건

The Henry's Law constant for 1,3-butylene oxide is estimated as 8.4X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1,3-butylene oxide is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 7 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 6 days(SRC). 1,3-Butylene oxide's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 1,3-butylene oxide from dry soil surfaces may exist(SRC) based upon an estimated vapor pressure of 218 mm Hg(SRC), determined from a fragment constant method(3).

Non-Human Toxicity Excerpts · 5건

/LABORATORY ANIMALS: Acute Exposure/ When mixed butylene oxides were fed to rats by intubation as a 30% solution in corn oil, the LD50 was... about 0.5 g/kg. Deaths occured within a day or not at all. /Butylene oxides/

/LABORATORY ANIMALS: Acute Exposure/ Rats exposed to an atmosphere saturated with butylene oxides at room temperature showed anesthetic effects within minutes. Exposures lasting 12 minutes were lethal whereas those lasting 6 minutes caused some delayed deaths, all of which were due to secondary pneumonia. It appears that the principal hazard from acute vapor exposure is irritation of lungs followed by edema and pneumonitis. Because of the irritating nature of acutely hazardous concentrations, the hazard of acute exposure would seem to be slight. /Butylene oxides/

/LABORATORY ANIMALS: Acute Exposure/ When applied to eyes of rabbits, liquid /butylene/ oxide was found to be markedly irritating ... the liquid is markedly irritating to skin of rabbits when confined beneath a covering. When free to evaporate, it does not cause appreciable irritation. A short contact would not be expected to cause more than a mild irritation, but prolonged or repeated exposure would be expected to cause blistering and necrosis.

/GENOTOXICITY/ The purpose of this research was to develop and characterize a sensitive test method to detect mutagenic activity of volatile liquid organic chemicals (ie, volatiles) in the Ames/Salmonella assay. The vaporization technique was evaluated concurrently against the plate incorporation and preincubation techniques with eight liquid volatile mutagens ... with Salmonella typhimurium strains TA 100 and TA 102. Results suggested that when volatile organic chemicals with boiling points below 63 °C were tested for mutagenic activity, the most sensitive test conditions were the vaporization technique with TA 100. Three general test groups of volatile organic chemicals were identified by test data: (1) chemicals which had boiling points below 63 °C, for which the vaporization technique was the most sensitive test procedure (ethylene, propylene, and butylene oxides and methylene chloride) ... .

/ALTERNATIVE IN VITRO TESTS/ Butylene oxide caused decrease of reversibility of heat denaturation at degree of alkylation at which melting temperature was only slightly decreased. /Butylene oxides/

Environmental Abiotic Degradation · 1건

The rate constant for the vapor-phase reaction of 1,3-butylene oxide with photochemically-produced hydroxyl radicals has been estimated as 7.3X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 2 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 1,3-Butylene oxide contains an epoxide functional group which may be susceptible to hydrolysis(2,3), but the rate of this reaction is not known for 1,3-butylene oxide. The hydrolysis half-life of ethylene oxide in river water (pH 7.4) was about 14 days and was 9 days in 3% salt water at pH 7 and 25 °C(4).

Probable Routes of Human Exposure · 2건

NIOSH (NOES Survey 1981-1983) has statistically estimated that 4,521 workers (2,537 of these are female) are potentially exposed to butylene oxides in the US(1). Occupational exposure to butylene oxides may occur through inhalation and dermal contact with this compound at workplaces where it is produced or used(SRC).

IRRITATING NATURE OF BUTYLENE OXIDE VAPOR MAKES IT UNLIKELY THAT PERSONS WOULD REMAIN IN ACUTELY TOXIC CONCN FOR ANY LENGTH OF TIME. ... /IT WAS/ ... SUGGESTED THAT LITTLE POSSIBILITY OF INJURY SEEMS TO EXIST IF VAPOR CONCN ... KEPT BELOW 400 PPM. /BUTYLENE OXIDE/

Environmental Fate/Exposure Summary · 1건

1,3-Butylene oxide may be a minor constituent of other butylene oxides; their production and use in the manufacture of butylene glycols, gasoline additives, as acid scavengers, and stabilizers for chlorinated solvents may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 218 mm Hg at 25 °C indicates 1,3-butylene oxide will exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,3-butylene oxide will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 2 days. If released to soil, 1,3-butylene oxide is expected to have very high mobility based upon an estimated Koc of 4. Volatilization from moist soil surfaces is expected to be an important fate process based upon an estimated Henry's Law constant of 8.4X10-5 atm-cu m/mole. 1,3-Butylene oxide may volatilize from dry soil surfaces based upon its vapor pressure. No biodegradation were located for 1,3-butylene oxide; however, ethylene oxide, a structurally similar compound, degraded readily in screening tests. If released into water, 1,3-butylene oxide is not expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is expected to be an important fate process based upon this compound's estimated Henry's Law constant. Estimated volatilization half-lives for a model river and model lake are 7 hours and 6 days, respectively. An estimated BCF of 3 suggests the potential for bioconcentration in aquatic organisms is low. 1,3-Butylene oxide possesses a functional group that may hydrolyze under environmental conditions. The hydrolysis half-life of ethylene oxide, a structurally similar compound, was approximately 14 and 9 days in freshwater and 3% saltwater, respectively at pH 7 and 25 °C. Occupational exposure to 1,3-butylene oxide may occur through inhalation and dermal contact with this compound at workplaces where 1,3-butylene oxide is produced or used. (SRC)

안전 데이터

유해 물질 데이터
2167-39-7(Hazardous Substances Data)

공급사6 곳

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