基本情報
- 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
名称をさらに表示
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
- 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
Density
0.87 (NTP, 1992) - Less dense than water; will float
0.9006 g/cu cm @ 25 °C
0.869 @25 °C
Solubility
10 to 50 mg/mL at 70 °F (NTP, 1992)
Soluble in ethanol, ethyl ether, benzene, and organic solvents
Flash Point
-50 °F (NTP, 1992)
Flash point < -50 °C
BELOW -50 °C (BELOW -58 °F) (CLOSED CUP)
Boiling Point
149 to 151 °F at 760 mmHg (NTP, 1992)
68 °C
67 °C @760 [mm Hg]
Melting Point
-211 °F (NTP, 1992)
-135 deg
-135 °C
Vapor Density
2.41 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
2.4 (AIR= 1)
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
安全と法規制
GHS分類
GHS Classification
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
TSCA Requirements
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.
Reactivity Profile
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.
NFPA Hazard Classification
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
First Aid
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.
Nonfire Spill Response
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
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.
Protective Action Criteria (PAC)
1.0 [mg/m3]
11 [mg/m3]
67 [mg/m3]
Personal Protective Equipment (PPE)
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
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
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
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/
法規制情報
TSCA Requirements
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)
化学と産業
薬理情報
Metabolism/Metabolites
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).
用途と製造
Uses
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
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.
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