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1,3-ブタジエンモノエポキシド

Vinyloxirane

HCID 13586
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
930-22-3
標準SMILES
C=CC1CO1
InChIKey
GXBYFVGCMPJVJX-UHFFFAOYSA-N
分子式
C4H6O
平均分子量
70.09 g/mol
単同位体質量
70.04186481

概要

1,2-epoxy-3-butene is a clear light yellow liquid. (NTP, 1992)

名称と識別子

優先名称
Vinyloxirane
IUPAC
2-ethenyloxirane
現地名
1,3-ブタジエンモノエポキシド
英語名
Butadiene monoxide
分子式
C4H6O
分子量
70.09

名称と別名

Butadiene monoxide930-22-33,4-EPOXY-1-BUTENE2-VinyloxiraneOxirane, ethenyl-1,2-Epoxy-3-buteneVinyloxiraneEthenyloxiraneButadiene monoepoxideButadiene oxideButadiene monooxideVinylethylene oxide
名称をさらに表示
1,3-ブタジエンモノエポキシドブタジエンモノエポキシドブテン3,4-エポキシドビニルエチレンオキシド1-オキシラニルエテン1,2-エポキシ-3-ブチレンブタジエンモノオキシド1,3-ブタジエンモノオキシド1,2-エポキシ-3,4-ブテン2-ビニルオキシラン3,4-エポキシ-1-ブテンブタジエンエポキシド1,2-エポキシ-3-ブテンビニルエポキシド2-エテニルオキシランエテニルオキシランオキシラニルエテン3,4-エポキシブテンビニルオキシラン3,4-エポキシ-1-ブタンVinyl epoxide1,3-Butadiene monooxide
1,2-Epoxybutene-33,4-Epoxybutene1,2-Oxido-3-butene1,3-Butadiene oxide1,2-EpoxybuteneEpoxybuteneMonoepoxybutene1,3-Butadiene monoepoxide

データベース識別子

CAS
930-22-3
PubChem CID
13586
DTXSID
DTXSID4025240
ChEMBL
CHEMBL1299388
UNII
478ERR5NKR
EC Number
213-210-4
Nikkaji
J70.086J

物性

構造計算による物性補完中

XLogP
0.5
極性表面積
12.5 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
1
重原子数
5
形式電荷
0
複雑度
49.6

実験および物理化学的性質

Chemical ClassesFlammable agents - 3rd degree
PolymersPlastics & Rubber -> Other Monomers
Density · 3 件

0.87 (NTP, 1992) - Less dense than water; will float

0.9006 g/cu cm @ 25 °C

0.869 @25 °C

Color/FormLiquid
Solubility · 2 件

10 to 50 mg/mL at 70 °F (NTP, 1992)

Soluble in ethanol, ethyl ether, benzene, and organic solvents

Flash Point · 3 件

-50 °F (NTP, 1992)

Flash point < -50 °C

BELOW -50 °C (BELOW -58 °F) (CLOSED CUP)

Boiling Point · 3 件

149 to 151 °F at 760 mmHg (NTP, 1992)

68 °C

67 °C @760 [mm Hg]

DecompositionWhen heated to decomposition it emits acrid smoke and fumes.
Melting Point · 3 件

-211 °F (NTP, 1992)

-135 deg

-135 °C

Vapor Density · 2 件

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Danger

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

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationThe 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 LabelFlammable Liquid
Fire HazardsThis chemical is flammable. (NTP, 1992)
Fire PotentialA very dangerous fire hazard when exposed to heat or flame; can react with oxidizing materials.
Health HazardsACUTE/CHRONIC HAZARDS: This compound emits acrid fumes when heated to decomposition. (NTP, 1992)
Hazards SummaryIntraperitoneal LD50 (rat) = 168 mg/kg; [HSDB] An irritant; [MSDSonline]
Reactive GroupHydrocarbons, Aliphatic Unsaturated
TSCA Requirements · 1 件

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Oxiran, ethenyl- is included on this list.

化学と産業

薬理情報

Metabolism/Metabolites · 2 件

IN RAT LIVER MICROSOMES, 1,3-BUTADIENE WAS METABOLIZED TO BUTADIENE MONOXIDE WHICH WAS SUBSEQUENTLY TRANSFORMED INTO 3-BUTENE-1,2-DIOL BY MICROSOMAL EPOXIDE HYDROLASE. IN METABOLISM OF BUTADIENE OXIDE IN MICROSOMES, 4 METABOLITES WERE DETECTED; 2 STEREOISOMERS OF DL-DIEPOXYBUTANE & 2 STEREOISOMERS OF 3,4-EPOXY-1,2-BUTANEDIOL. NO MESODIEPOXYBUTANE WAS DETECTED.

Butadiene_monoxide has known human metabolites that include diepoxybutane (DEB).

MeSH Pharmacological ClassificationChemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.

用途と製造

Uses · 4 件

Used as a comonomer with propylene oxide for polyethers and a reactive diluent for epoxy resins; [HSDB]

Plastic Composites Manufacturing [Category: Industry]

COMONOMER WITH PROPYLENE OXIDE FOR POLYETHERS

REACTIVE DILUENT FOR EPOXY RESINS

ImpuritiesMay contain up to 3% methylene chloride.
General Manufacturing InformationOxirane, 2-ethenyl-: ACTIVE

応用分野

使用Butadiene monoxide is used as key starting material for the synthesis of (-)-bulgecinine and (+)-broussonetine G.

一般的な説明Clear light yellow liquid.

上流・下流製品情報

下流製品

1-メトキシ-2-ブタノール

関連反応

39 件
反応記録を作成
HRID 54721 の反応式
HRID 54721反応物としてuspto-grants-1997_04
HRID 54722 の反応式
HRID 54722反応物としてuspto-grants-1997_04
HRID 54723 の反応式
HRID 54723反応物としてuspto-grants-1997_04
HRID 54724 の反応式
HRID 54724反応物としてuspto-grants-1997_04
HRID 54725 の反応式
HRID 54725反応物としてuspto-grants-1997_04
HRID 54726 の反応式
HRID 54726反応物としてuspto-grants-1997_04
HRID 54727 の反応式
HRID 54727反応物としてuspto-grants-1997_04
HRID 54728 の反応式
HRID 54728反応物としてuspto-grants-1997_04
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化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す

2.41 (NTP, 1992) - Heavier than air; will sink (Relative to Air)

2.4 (AIR= 1)

Vapor Pressure154.0 [mmHg]
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

物理化学的性質

融点
-135 °C · -135 °C
沸点
65 · 65-66 °C(lit.)
比重(密度)
0.87 g/mL · 0.87 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.417(lit.)
闪点
58 °F · −58 °F
貯蔵温度
2 · 2-8°C
溶解性
エタノール、エチルエーテル、ベンゼン、有機溶剤と混和します。
外見
clear liquid to slightly cloudy liquid
色
Colorless to Light orange to Yellow
BRN
103170 · 103170
InChI
InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2
InChIKey
GXBYFVGCMPJVJX-UHFFFAOYSA-N
SMILES
O1CC1C=C
CAS データベース
930 · 930-22-3(CAS DataBase Reference)
EPAの化学物質情報
1 · 1,2-Epoxy-3-butene (930-22-3)

化学的性質

化学的特性clear colorless to light yellow liquid

Reactivity AlertsHighly Flammable
Reactivity Profile · 1 件

1,2-EPOXY-3-BUTENE may be sensitive to heat. This compound can react with oxidizing materials. (NTP, 1992). Epoxides are highly reactive. They polymerize in the presence of catalysts or when heated. These polymerization reactions can be violent. Compounds in this group react with acids, bases, and oxidizing and reducing agents. They react, possibly violently with water in the presence of acid and other catalysts.

Air and Water ReactionsHighly flammable. Water soluble.
NFPA Hazard Classification · 4 件

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.

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Fire Fighting ProceduresTo fight fire, use CO2, dry chemical, water spray.
Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Disposal Methods · 1 件

SRP: 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.

Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Protective Action Criteria (PAC) · 3 件

1.0 [mg/m3]

11 [mg/m3]

67 [mg/m3]

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: When working with this chemical, wear a NIOSH-approved full face chemical cartridge respirator equipped with the appropriate organic vapor cartridges. If that is not available, a half face respirator similarly equipped plus airtight goggles can be substituted. However, please note that half face respirators provide a substantially lower level of protection than do full face respirators. (NTP, 1992)

毒性情報

Interactions · 1 件

CHLORINATED ETHYLENES ARE METABOLIZED TO REACTIVE EPOXIDIC INTERMEDIATES. EPOXIDES ARE DETOXIFIED IN VIVO BY REACTION WITH GLUTATHIONE (GSH) OR BY ENZYMATIC HYDRATION WHICH CAN BE INHIBITED BY COMPETITIVE EPOXIDIC SUBSTRATES. CONTRIBUTION OF THESE 2 PATHWAYS TO DETOXIFICATION OF METABOLITES OF 1,1-DICHLOROETHYLENE (1,1-DCE) WAS STUDIED IN VIVO IN FASTED MALE RATS. PRETREATMENT WITH BUTADIENE MONOXIDE CAUSED VIRTUALLY TOTAL DEPLETION OF HEPATIC-GSH FOR OVER 2 HR, THEREFORE, DECREASING THE 2 HR LC50 OF 1,1-DCE. AS MEASURED BY GAS UPTAKE PROCEDURES, IT INHIBITED THE RATE OF 1,1-DCE METABOLISM.

Non-Human Toxicity Excerpts · 2 件

INCUBATION OF SALMONELLA TYPHIMURIUM STRAINS TA1530, TA1535 & TA100 IN PRESENCE OF GASEOUS BUTADIENE MONOXIDE CAUSED REVERSION TO HISTIDINE PROTOTROPHY WITHOUT METABOLIC ACTIVATION.

ALKYLATION UNDER IN VITRO CONDITIONS MAY BE USEFUL TO EVALUATE MUTAGENICITY OF CHEM. ALKYLATION OF 4-(P-NITROBENZYL)PYRIDINE & DEOXYGUANOSINE WITH EPOXY COMPD WITHOUT METABOLIC ACTIVATION WAS EXAM & COMPARED WITH MUTAGENIC ACTIVITY IN ESCHERICHIA COLI WP2 UVRA. BUTADIENE MONOOXIDE WAS MUCH LESS REACTIVE & MUTAGENIC THAN THE HALOGEN-SUBSTITUTED COMPD, EPICHLOROHYDRIN, EPIBROMOHYDRIN & EPIFLUOROHYDRIN.

Antidote and Emergency Treatment · 2 件

Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Aliphatic hydrocarbons and related compounds/

Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious or in respiratory rest. Positive pressure ventilation techniques with a bag-valve-mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . Treat seizures with diazepam (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Aliphatic hydrocarbons and related compounds/

Non-Human Toxicity ValuesLD50 Rat ip 168 mg/kg

法規制情報

TSCA Requirements · 1 件

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Oxiran, ethenyl- is included on this list.

安全データ

F
21
wgk
2
tsca
TSCA listed
rtecs
EM7350000
ridadr
UN 1993 3/PG 2
hs_code
29109000
risk_code
11-22-36
消防法
危-4-1-II
hazard_code
F,Xn
safety_code
16-26-36/37
hazard_class
3
packing_group
II
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
ストレージクラス
3 - Flammable liquids
有毒物質データの
930-22-3(Hazardous Substances Data)
1,6-ヘプタジエン-4-オール
cis-2-ヘキセン-1-オール
3-ヘキセンジニトリル
1-シアノ-3-ブテン-2-オール
2-Ethoxy-3-buten-1-ol