基本情報
- 標準SMILES
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C- InChIKey
DMWVYCCGCQPJEA-UHFFFAOYSA-N- 分子式
- C16H34O4
- 平均分子量
- 290.44 g/mol
- 単同位体質量
- 290.24570957
概要
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.
名称と識別子
- 優先名称
- 2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexane
- IUPAC
- 2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
- 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
- 英語名
- 2,5-Dimethyl-2,5-di(tert-butylperoxy)hexane
- 分子式
- C16H34O4
- 分子量
- 290.44
名称と別名
名称をさらに表示
データベース識別子
- CAS
78-63-7- PubChem CID
- 6545
- DTXSID
DTXSID9025110- ChEMBL
CHEMBL1874231- UNII
- 923755EYY5
- EC Number
- 201-128-1
- Nikkaji
- J2.829K
物性
構造計算による物性
- XLogP
- 3.9
- 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
- 9
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 252
実験および物理化学的性質
Chemical Classes
Other Classes -> Peroxides, Organic
Industrial compound
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
FCS -> 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.
CBI; Large Crystals; Other Solid; Liquid; Other Solid; Liquid
Clear yellow liquid; [CAMEO] Liquid; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 6 °C · 6 °C
- 沸点
- 55 · 55-57 °C7 mm Hg(lit.)
- 比重(密度)
- 0.877 g/mL · 0.877 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.002 Pa · 0.002Pa at 20℃
- 屈折率
- 20 · n20/D 1.423(lit.)
- 闪点
- 149 °F · 149 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- Chloroform (Soluble), Methanol (Sparingly)
- 外見
- Oil
- 色
- Colourless
- 水溶解度
- 混和しない
- Henry's Law Constant
- 3.9 · 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
- 7.34 at · 7.34 at 20℃
- CAS データベース
- 78 · 78-63-7(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexane (78-63-7)
化学的性質
化学的特性colourless to light yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H226 (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.
Danger
H242: Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides]
危険有害性情報
Regulatory Information
Chemical: Peroxide, (1,1,4,4-tetramethyl-1,4-butanediyl)bis[(1,1-dimethylethyl)
Hazard Traits - Bioaccumulation; Environmental Persistence
Peroxide, 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/14360
Peroxide, (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
DOT Label
Organic Peroxide
Organic Peroxide
Fire Hazards
Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Health Hazards
Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Hazards Summary
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 materials; May explode if heated or contaminated; [CAMEO] A skin and eye irritant; [NTP] May explode from shock, friction, or heat; A skin irritant; [ECHA REACH Registrations] An unstable oxidizer that may cause fire; An irritant; [Sigma-Aldrich MSDS] See 1,4-Bis(alpha-(t-butyldioxy)isopropyl)benzene, Di-tert-butyl peroxide, and Methyl ethyl ketone peroxide.
Reactive Group
Peroxides, Organic
Peroxides, Organic
Reactivity Alerts
Strong Oxidizing Agent
Explosive
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.
Insoluble in water.
Hazard Classes and Categories
Flam. Liq. 3 (11.8%)
Flammable liquids - Category 4
Organic peroxides - Type C
安全と保護具
Fire Fighting
Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
First Aid
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.
Nonfire Spill Response
Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
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)]:
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)
毒性情報
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- MO1835000
- ridadr
- UN 3108 5.2
- hs_code
- 29012990
- risk_code
- 8-36/37/38-7-36/38-10-41-37/38-68-38-2
- hazard_code
- O,Xn,Xi,E
- safety_code
- 7-17-36/37/39-3/7-26-14A-47-14-36/37-35
- hazard_class
- 5.2
- packing_group
- II
- Hazard Classifications
- Muta. 2Org. Perox. CSkin Irrit. 2
- ストレージクラス
- 4.1A - Other explosive hazardous materials
化学と産業
用途と製造
Uses
Used to vulcanize or cross-link elastomers and polyolefins; [EPA - TSCATS] Used as a polymer additive, crosslinking agent, for curing resins, and to make belting, rubber and plastic hose, other rubber products, and plastics; [Government of Canada: Screening Assessment]
Plastic Composites Manufacturing [Category: Industry]
General Manufacturing Information
Plastics Product Manufacturing
Peroxide, 1,1'-(1,1,4,4-tetramethyl-1,4-butanediyl)bis[2-(1,1-dimethylethyl): ACTIVE
応用分野
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.
上流・下流製品情報
上流原料
サプライヤー50 社
関連反応
関連ノート
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