基本情報
- CAS
13052-09-0- 標準SMILES
CCCCC(CC)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(CC)CCCC- InChIKey
JUIBLDFFVYKUAC-UHFFFAOYSA-N- 分子式
- C24H46O6
- 平均分子量
- 430.6 g/mol
- 単同位体質量
- 430.32943918
名称と識別子
- 優先名称
- 2,5-Dimethyl-2,5-bis(2-ethylhexanoylperoxy)hexane
- IUPAC
- [5-(2-ethylhexanoylperoxy)-2,5-dimethylhexan-2-yl] 2-ethylhexaneperoxoate
- 現地名
- ビス(2-エチルペルオキシヘキサン酸)2,5-ジメチル-2,5-ヘキサンジイル
- 英語名
- 2,5-Dimethyl-2,5-di(2-ethylhexanoylperoxy)hexane
- 分子式
- C24H46O6
- 分子量
- 430.62
名称と別名
名称をさらに表示
データベース識別子
- CAS
13052-09-0- PubChem CID
- 114448
- DTXSID
DTXSID90864350- UNII
- 10N88F7673
- EC Number
- 235-935-5
- Nikkaji
- J1.314E
物性
構造計算による物性
- XLogP
- 7.7
- 極性表面積
- 71.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 19
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 442
実験および物理化学的性質
物理化学的性質
- 沸点
- 471.1 · 471.1±55.0 °C(Predicted)
- 比重(密度)
- 0.967 · 0.967±0.06 g/cm3(Predicted)
- 蒸気圧
- 0.01 Pa · 0.01Pa at 25℃
- 水溶解度
- 27.9 μg/L · 27.9μg/L at 20℃
- InChI
- InChI=1S/C24H46O6/c1-9-13-15-19(11-3)21(25)27-29-23(5,6)17-18-24(7,8)30-28-22(26)20(12-4)16-14-10-2/h19-20H,9-18H2,1-8H3
- InChIKey
- JUIBLDFFVYKUAC-UHFFFAOYSA-N
- SMILES
- CC(C)(OOC(=O)C(CC)CCCC)CCC(C)(OOC(=O)C(CC)CCCC)C
- LogP
- 7.1 at · 7.1 at 25℃
- EPAの化学物質情報
- 2 · Hexaneperoxoic acid, 2-ethyl-, OO1,OO1'-(1,1,4,4-tetramethyl-1,4-butanediyl) ester (13052-09-0)
化学的性質
化学的特性Colorless liquid, slight mint odor.
安全と法規制
GHS分類
GHS Classification
Danger
H242 (100%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides]
P210, P234, P235, P240, P280, P370+P378, P403, P410, P411, P420, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 21 reports by companies from 1 notifications to the ECHA C&L Inventory.;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
Hexaneperoxoic acid, 2-ethyl-, OO1,OO1'-(1,1,4,4-tetramethyl-1,4-butanediyl) ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexaneperoxoic acid, 2-ethyl-, OO1,OO1'-(1,1,4,4-tetramethyl-1,4-butanediyl) ester 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: 04-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11958
Fire Hazards
Excerpt from ERG Guide 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:;May explode from heat, contamination or loss of temperature control. These materials are particularly sensitive to temperature rises. Above a given "Control Temperature" they may decompose violently and catch fire. May ignite combustibles (wood, paper, oil, clothing, etc.). May ignite spontaneously if exposed to air. 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 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:;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-DI-(2-ETHYLHEXANOYLPEROXY)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.
安全と保護具
Fire Fighting
Excerpt from ERG Guide 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:;The temperature of the substance must be maintained at or below the "Control Temperature" at all times.;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. BEWARE OF POSSIBLE CONTAINER EXPLOSION. 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 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:;DO NOT allow the substance to warm up. Use a coolant agent such as dry ice or ice (wear thermal protective gloves). If this is not possible or none can be obtained, evacuate the area immediately. 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 or walk through spilled material. 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: Dike far ahead of liquid spill 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 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:;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 148 [Organic Peroxides (Heat and Contamination Sensitive / Temperature Controlled)]:;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
Hexaneperoxoic acid, 2-ethyl-, OO1,OO1'-(1,1,4,4-tetramethyl-1,4-butanediyl) ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexaneperoxoic acid, 2-ethyl-, OO1,OO1'-(1,1,4,4-tetramethyl-1,4-butanediyl) ester 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: 04-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11958
安全データ
- tsca
- TSCA listed
- ridadr
- 3115
- 化審法
- 新規公示化学物質(2011年3月31日以前届出)
- hazard_class
- 5.2
- packing_group
- II
化学と産業
用途と製造
General Manufacturing Information
CBI
Hexaneperoxoic acid, 2-ethyl-, OO1,OO1'-(1,1,4,4-tetramethyl-1,4-butanediyl) ester: ACTIVE
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