基本情報
- 標準SMILES
CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)C- InChIKey
ODBCKCWTWALFKM-UHFFFAOYSA-N- 分子式
- C16H30O4
- 平均分子量
- 286.41 g/mol
- 単同位体質量
- 286.21440943
名称と識別子
- 優先名称
- 2,5-Bis(tert-butylperoxy)-2,5-dimethyl-3-hexyne
- IUPAC
- 2,5-bis(tert-butylperoxy)-2,5-dimethylhex-3-yne
- 現地名
- 2,5-ビス(tert-ブチルペルオキシ)-2,5-ジメチル-3-ヘキシン
- 英語名
- 2,5-Di(tert-butylperoxy)-2,5-dimethyl-3-hexyne
- 分子式
- C16H30O4
- 分子量
- 286.41
名称と別名
名称をさらに表示
データベース識別子
- CAS
1068-27-5- PubChem CID
- 14037
- DTXSID
DTXSID1044512- UNII
- 4O3I2IK0J0
- EC Number
- 213-944-5
- Nikkaji
- J2.124E
物性
構造計算による物性
- XLogP
- 3.2
- 極性表面積
- 36.9 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 8
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 335
実験および物理化学的性質
Physical Description
This liquid peroxide is particularly sensitive to temperature rises and contamination. Above a given "Control Temperature" they decompose violently. It is generally stored or transported as a mixture, with an inert solid.
Liquid; Other Solid
物理化学的性質
- 融点
- 88 °C · 88 °C (SADT)(lit.)
- 沸点
- 348.77 °C · 348.77°C (rough estimate)
- 比重(密度)
- 1.26 g/mL · 1.26 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.011 Pa · 0.011Pa at 20℃
- 屈折率
- 1.434 · 1.4340 (estimate)
- 闪点
- 188 °F · 188 °F
- 貯蔵温度
- 2 · 2-8°C
- 外見
- Solid
- 色
- White to Off-White
- 水溶解度
- 2.2 mg/L · 2.2mg/L at 20℃
- InChI
- 1S/C16H30O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h1-10H3
- InChIKey
- ODBCKCWTWALFKM-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)C
- LogP
- 6.71 at · 6.71 at 25℃
- CAS データベース
- 1068 · 1068-27-5(CAS DataBase Reference)
- EPAの化学物質情報
- 1 · Peroxide, 1,1'-(1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis[2-(1,1-dimethylethyl) (1068-27-5)
化学的性質
化学的特性This peroxide is a yellow liquid used in the cross-linking of various polyolefins. Its half-life in benzene is 10 h at 267°F (130°C) .
安全と法規制
GHS分類
GHS Classification
Danger
H241 (89.6%): Heating may cause a fire or explosion [Danger Self-reactive substances and mixtures; Organic peroxides];H242 (10.4%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides];H315 (81.2%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (81.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H411 (10.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P210, P234, P235, P240, P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P370+P380+P375[+P378], P391, P403, P410, P411, P420, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Peroxide, (1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis[(1,1-dimethylethyl)
Hazard Traits - Bioaccumulation; Environmental Persistence;Authoritative List - Canada PBiTs;Report - if used as a fragrance or flavor ingredient
Peroxide, 1,1'-(1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis[2-(1,1-dimethylethyl) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Peroxide, 1,1'-(1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis[2-(1,1-dimethylethyl) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 02-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21767
Peroxide, (1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis(1,1-dimethylethyl): Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Fire Hazards
Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;May explode from heat, shock, friction or contamination. May ignite combustibles (wood, paper, oil, clothing, etc.). May be ignited by heat, sparks or flames. May burn rapidly with flare-burning effect. Containers may explode when heated. Runoff may create fire or explosion hazard. (ERG, 2024)
Health Hazards
Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;Fire may produce irritating, corrosive and/or toxic gases. Ingestion or contact (skin, eyes) with substance may cause severe injury or burns. Runoff from fire control or dilution water may cause environmental contamination. (ERG, 2024)
Reactivity Profile
Peroxides, such as 2,5-DIMETHYL-2,5-BIS(TERT-BUTYLPEROXY)-3-HEXYNE, are good oxidizing agents. Organic compounds can ignite on contact with concentrated peroxides. Strongly reduced material such as sulfides, nitrides, and hydrides may react explosively with peroxides. There are few chemical classes that do not at least produce heat when mixed with peroxides. Many produce explosions or generate gases (toxic and nontoxic). Generally, dilute solutions of peroxides (<70%) are safe, but the presence of a catalyst (often a transition metal such as cobalt, iron, manganese, nickel, or vanadium) as an impurity may even then cause rapid decomposition, a buildup of heat, and even an explosion. Solutions of peroxides often become explosive when evaporated to dryness or near-dryness. Danger of explosion when dry. May explode from heat, shock, friction or contamination. May ignite combustibles (wood, paper, oil, clothing, etc.). May be ignited by heat, sparks or flames.
Hazard Classes and Categories
Org. Perox. B (89.6%);Org. Perox. C (10.4%);Skin Irrit. 2 (81.2%);Eye Irrit. 2 (81.2%);Aquatic Chronic 2 (10.4%)
Flammable liquids - Category 3;Organic peroxides - Type B
安全と保護具
Fire Fighting
Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;SMALL FIRE: Water spray or fog is preferred; if water not available use dry chemical, CO2 or regular foam.;LARGE FIRE: Flood fire area with water from a distance. Use water spray or fog; avoid aiming straight or solid streams directly onto the product. Do not move cargo or vehicle if cargo has been exposed to heat. If it can be done safely, move undamaged containers away from the area around the fire.;FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. ALWAYS stay away from tanks in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2024)
Nonfire Spill Response
Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. Keep combustibles (wood, paper, oil, etc.) away from spilled material. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Keep substance wet using water spray. Stop leak if you can do it without risk.;SMALL SPILL: Pick up with inert, damp, non-combustible material using clean, non-sparking tools and place into loosely covered plastic containers for later disposal.;LARGE SPILL: Wet down with water and dike for later disposal. Prevent entry into waterways, sewers, basements or confined areas. DO NOT CLEAN-UP OR DISPOSE OF, EXCEPT UNDER SUPERVISION OF A SPECIALIST. (ERG, 2024)
Isolation and Evacuation
Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;LARGE SPILL: Consider initial evacuation for at least 250 meters (800 feet) in all directions.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
Personal Protective Equipment (PPE)
Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:;Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer when there is NO RISK OF FIRE. Structural firefighters' protective clothing provides thermal protection but only limited chemical protection. (ERG, 2024)
法規制情報
Regulatory Information
Chemical: Peroxide, (1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis[(1,1-dimethylethyl)
Hazard Traits - Bioaccumulation; Environmental Persistence;Authoritative List - Canada PBiTs;Report - if used as a fragrance or flavor ingredient
Peroxide, 1,1'-(1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis[2-(1,1-dimethylethyl) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Peroxide, 1,1'-(1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis[2-(1,1-dimethylethyl) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 02-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21767
Peroxide, (1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis(1,1-dimethylethyl): Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MQ9750000
- ridadr
- UN 3106 5.2
- hs_code
- 29096000
- risk_code
- 8-38-36/37/38-7-41-37/38-20-11-36/38-2
- hazard_code
- O,Xi,Xn,F,E
- safety_code
- 7-17-36/37/39-36-26-3/7-14-47-35
- hazard_class
- 5.2
- packing_group
- II
- Hazard Classifications
- Eye Irrit. 2Org. Perox. DSkin Irrit. 2
- ストレージクラス
- 5.2 - Organic peroxides and self-reacting hazardous materials
化学と産業
用途と製造
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing;Plastics Product Manufacturing;All Other Basic Organic Chemical Manufacturing
Peroxide, 1,1'-(1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis[2-(1,1-dimethylethyl): ACTIVE
応用分野
用途ポリマーの架橋剤、不飽和ポリエステル硬化剤、ラジカル重合開始剤
使用Free radical polymerization initiator.
一般的な説明2,5-Di(tert-butylperoxy)-2,5-dimethyl-3-hexyne is particularly sensitive to temperature rises and contamination. Above a given "Control Temperature" they decompose violently. 2,5-Di(tert-butylperoxy)-2,5-dimethyl-3-hexyne is generally stored or transported as a mixture, with an inert solid.
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