化工社化工社 化学情報印刷レポート · 研究参考用
2,5-ジメチルー2,5-ビス(t-ブチルパーオキシ)ヘキサン
2，5－ジメチル－2，5－ビス（t－ブチルパ-オキシ）ヘキサン · 2,5-ジメチルー2,5-ビス(t-ブチルパーオキシ)ヘキサン · ２，５ジメチル２，５ジ（ｔブチルペルオキシ）ヘキサン · 2，5-ジメチル-2，5-ジ（tert-ブチルペルオキシ）ヘキサン · 2,5-ジメチル-2,5-ビス(T-ブチルパーオキシ)ヘキサン · LUPEROX® 101, 2,5-BIS(TERT-ブチルペルオキシ)-2,5-ジメチルヘキサン · LUPEROX® 101XL, 2,5-BIS(TERT-ブチルペルオキシ)-2,5-ジメチルヘキサン、 炭酸カリシウムおよびケイ素混合物 · luperox
識別子と物理属性
| CAS No. | 78-63-7 |
|---|---|
| 分子式 | C16H34O4 |
| 平均分子量 | 290.44 g/mol |
| 単同位体質量 | 290.24570957 g/mol |
| SMILES | CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C |
| InChIKey | DMWVYCCGCQPJEA-UHFFFAOYSA-N |
| PubChem CID | 6545 |
| ChEMBL | CHEMBL1874231 |
| EC No. | 201-128-1 |
| DTXSID | DTXSID9025110 |
| 現地名 | 2,5-ジメチルー2,5-ビス(t-ブチルパーオキシ)ヘキサン |
化学・物理的性質
| XLogP | 3.9 |
|---|---|
| 極性表面積 | 36.9 |
| 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 | 9 |
| 重原子数 | 20 |
| 形式電荷 | 0 |
| 複雑度 | 252 |
| 物質分類 | Other Classes -> Peroxides, OrganicIndustrial compound |
| 溶解度 | less than 1 mg/mL at 73 °F (NTP, 1992)Chloroform (Soluble), Methanol (Sparingly)混和しない |
| 引火点 | 185 °F (NTP, 1992)149 °F |
| 沸点 | 122 to 126 °F at 0.1 mmHg (NTP, 1992)55-57 °C7 mm Hg(lit.) |
| 融点 | 46 °F (NTP, 1992)6 °C |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFRFCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications |
| Physical Description | 2,5-dimethyl-2,5-di-(tert-butylperoxy)hexane, [<= 52% with inert solid] is a clear, yellow liquid. (NTP, 1992)also for storage and transport mixed with inert solid.2,5-dimethyl-2,5-di-(tert-butylperoxy)hexane is a clear, yellow liquid. (NTP, 1992)also for storage and transport mixed with inert solid.CBILarge CrystalsOther SolidClear yellow liquid[CAMEO] Liquid[Sigma-Aldrich MSDS] |
| 密度 | 0.877 g/mL at 25 °C(lit.) |
| 蒸気圧 | 0.002Pa at 20℃ |
| 屈折率 | n20/D 1.423(lit.) |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | Oil |
| 色 | Colourless |
| ヘンリー定数 | 3.9×10-3 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| 安定性 | 不安定。阻害剤が含まれている可能性があります。強力な酸化剤、酸、還元剤、有機材料、粉末金属とは相容れない。 |
| InChI | 1S/C16H34O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h11-12H2,1-10H3 |
| InChIKey | DMWVYCCGCQPJEA-UHFFFAOYSA-N |
| SMILES | CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C |
| LogP（分配係数） | 7.34 at 20℃ |
| CAS データベース | 78-63-7(CAS DataBase Reference) |
| EPAの化学物質情報 | 2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexane (78-63-7) |
化学的特性
colourless to light yellow liquid
安全性と法規制
| GHS 分類 | DangerH226 (11.8%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P234, P235, P240, P241, P242, P243, P264, P264+P265, P273, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P235, P410, P411, P420, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 524 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H242: Heating may cause a fire [Danger Self-reactive substances and mixturesOrganic peroxides] |
|---|---|
| 規制情報 | Chemical: Peroxide, (1,1,4,4-tetramethyl-1,4-butanediyl)bis[(1,1-dimethylethyl)Hazard Traits - BioaccumulationEnvironmental PersistencePeroxide, 1,1'-(1,1,4,4-tetramethyl-1,4-butanediyl)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-1,4-butanediyl)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: 30-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14360Peroxide, (1,1,4,4-tetramethyl-1,4-butanediyl)bis[(1,1-dimethylethyl) 100%: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - Peroxide, (1,1,4,4-tetramethyl-1,4-butanediyl)bis[(1,1-dimethylethyl): Human health tier I assessment |
| 輸送ラベル（DOT） | Organic Peroxide |
| 火災危険 | Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]: |
| 健康有害性 | Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]: |
| 有害性の概要 | Increased liver weights with corresponding hepatocellular hypertrophy observed in 7-day oral study of rats[EPA - TSCATS] A strong oxidizing agent that can ignite combustible materialsMay explode if heated or contaminated[CAMEO] A skin and eye irritant[NTP] May explode from shock, friction, or heatA skin irritant[ECHA REACH Registrations] An unstable oxidizer that may cause fireAn irritant[Sigma-Aldrich MSDS] See 1,4-Bis(alpha-(t-butyldioxy)isopropyl)benzene, Di-tert-butyl peroxide, and Methyl ethyl ketone peroxide. |
| 反応性グループ | Peroxides, Organic |
| Reactivity Alerts | Strong Oxidizing AgentExplosive |
| Reactivity Profile | Peroxides, such as 2,5-DIMETHYL-2,5-DI-(TERT-BUTYLPEROXY)HEXANE, 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.Peroxides, such as 2,5-DIMETHYL-2,5-DI-(TERT-BUTYLPEROXY)HEXANE, 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. This compound may react violently on exposure to heat, shock or reducing agents. (NTP, 1992) |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Flam. Liq. 3 (11.8%)Flammable liquids - Category 4Organic peroxides - Type C |
| 消火 | Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]: |
| 応急処置 | Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]: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. |
| 非火災時の漏出対応 | Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]: |
| Personal Protective Equipment (PPE) | Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| 有害作用 | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | MO1835000 |
| 輸送番号（UN） | UN 3108 5.2 |
| 税関コード | 29012990 |
| 危険文句（R） | 8-36/37/38-7-36/38-10-41-37/38-68-38-2 |
| 危険表示 | O,Xn,Xi,E |
| 安全措置（S） | 7-17-36/37/39-3/7-26-14A-47-14-36/37-35 |
| 危険等級 | 5.2Muta. 2Org. Perox. CSkin Irrit. 2 |
| 包装等級 | II |
| 貯蔵分類 | 4.1A - Other explosive hazardous materials |
用途
用途
有機過酸化物(重合触媒)原料、架橋剤(合成ゴム、ポリエチレン)、PPの解重号剤(MFI改良剤)
一般的な説明
2,5-Dimethyl-2,5-di(tert-butylperoxy)hexane, also known as trigonox 101, is a clear, yellow liquid. (NTP, 1992)also for storage and transport mixed with inert solid.