기본 정보
- 표준 SMILES
CCCCC(CC)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(CC)CCCC- InChIKey
JUIBLDFFVYKUAC-UHFFFAOYSA-N- 분자식
- C24H46O6
- 평균 분자량
- 430.6 g/mol
- 단동위원소 질량
- 430.32943918
이름 및 식별자
- 우선 이름
- 2,5-Dimethyl-2,5-bis(2-ethylhexanoylperoxy)hexane
- IUPAC
- [5-(2-ethylhexanoylperoxy)-2,5-dimethylhexan-2-yl] 2-ethylhexaneperoxoate
- 현지명
- 2,5-디메틸-2,5-디(2-에틸헥사노일퍼옥시)헥산
- 영어명
- 2,5-Dimethyl-2,5-di(2-ethylhexanoylperoxy)hexane
- 분자식
- C24H46O6
- 분자량
- 430.62
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
13052-09-0- PubChem CID
- 114448
- DTXSID
DTXSID90864350- UNII
- 10N88F7673
- EC Number
- 235-935-5
- Nikkaji
- J1.314E
물성
구조 계산 물성
- XLogP
- 7.7
- 극성 표면적
- 71.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 442
실험 및 물리화학적 성질
물리화학적 성질
- 끓는 점
- 471.1 · 471.1±55.0 °C(Predicted)
- 밀도
- 0.967 · 0.967±0.06 g/cm3(Predicted)
- 증기압
- 0.01 Pa · 0.01Pa at 25℃
- 수용성
- 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
- 2 · Hexaneperoxoic acid, 2-ethyl-, OO1,OO1'-(1,1,4,4-tetramethyl-1,4-butanediyl) ester (13052-09-0)
화학적 성질
Colorless liquid, slight mint odor.
안전 및 규제
GHS 분류
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.
유해성 정보
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.
안전 및 보호
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)
규제 정보
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
안전 데이터
- tsca
- TSCA listed
- ridadr
- 3115
- 포장분류
- II
- 위험 등급
- 5.2
- 기존화학 물질
- 2015-3-6634
화학 및 산업
용도 및 제조
General Manufacturing Information
CBI
Hexaneperoxoic acid, 2-ethyl-, OO1,OO1'-(1,1,4,4-tetramethyl-1,4-butanediyl) ester: ACTIVE
공급사17 곳
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