기본 정보
- 표준 SMILES
CCCCOC(=O)CCC(C)(OOC(C)(C)C)OOC(C)(C)C- InChIKey
BXIQXYOPGBXIEM-UHFFFAOYSA-N- 분자식
- C17H34O6
- 평균 분자량
- 334.4 g/mol
- 단동위원소 질량
- 334.2355388
이름 및 식별자
- 우선 이름
- Pentanoic acid, 4,4-bis((1,1-dimethylethyl)dioxy)-, butyl ester
- IUPAC
- butyl 4,4-bis(tert-butylperoxy)pentanoate
- 현지명
- n-부틸-4.4-비스(t-부틸퍼옥시)발레이트
- 영어명
- Butyl 4,4-bis(tert-butyldioxy)valerate
- 분자식
- C17H34O6
- 분자량
- 334.45
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
995-33-5- PubChem CID
- 70447
- DTXSID
DTXSID1061366- EC Number
- 213-626-6
- Nikkaji
- J4.393A
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 63.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 322
실험 및 물리화학적 성질
Physical Description
This solid peroxide is sensitive to heat. Storage of this material must be done so with stringent temperature control measures. Its explosion hazard is also mitigated by mixing the peroxide with an inert solid.
This solid peroxide is sensitive to heat. Storage of this material must be done so with stringent temperature control measures. Its explosion hazard is also mitigated by mixing the peroxide with an inert solid.
Dry Powder; CBI
물리화학적 성질
- 끓는 점
- 363.9 · 363.9±37.0 °C(Predicted)
- 밀도
- 0.9669 g/cm3 · 0.9669 g/cm3
- 증기압
- 0.053 Pa · 0.053Pa at 25℃
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 기름
- 색상
- 무색
- 수용성
- 2.16 mg/L · 2.16mg/L at 20.2℃
- 안정성
- 충격에 민감할 수 있음
- LogP
- 6.34 at · 6.34 at 55℃
- EPA
- 4 · Butyl 4,4-di(tert-butylperoxy)valerate (995-33-5)
화학적 성질
n-butyl-4,4-bis(tert-butylperoxy) valerate is a colorless to straw liquid, with slight bleach-like odor. The product is a colorless liquid with slight camphor odor, chemically unstable (should only be handled under specified conditions, below 38°C/100°F). Contact with incompatible materials or exposure to temperatures exceeding the self accelerating decomposition temperature may result in a self-accelerating decomposition reaction with release of flammable vapors that may autoignite.
안전 및 규제
GHS 분류
GHS Classification
Danger
H242 (100%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides];H400 (77.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (59.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard];H411 (77.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard];H413 (22.7%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P210, P234, P235, P240, P273, P280, P370+P378, P391, P403, P410, P411, P420, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 22 reports by companies from 4 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.
유해성 정보
Regulatory Information
Chemical: Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester
Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl 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: 15-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21030
Butyl 4,4-bis(tert-butyldioxy)valerate: 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)
Reactive Group
Peroxides, Organic;Acetals, Ketals, Hemiacetals, and Hemiketals
Peroxides, Organic;Acetals, Ketals, Hemiacetals, and Hemiketals
Reactivity Alerts
Strong Oxidizing Agent
Explosive;Strong Oxidizing Agent
Reactivity Profile
Peroxides, such as N-BUTYL-4,4-DI-(TERT-BUTYLPEROXY)VALERATE, 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. May explode from heat or contamination. May ignite combustibles (wood, paper, oil, clothing, etc.). May be ignited by heat, sparks or flames.
Peroxides, such as N-BUTYL-4,4-DI-(TERT-BUTYLPEROXY)VALERATE, 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.
Air and Water Reactions
No rapid reaction with air. No rapid reaction with water.
No rapid reaction with air. No rapid reaction with water.
안전 및 보호
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)
규제 정보
Regulatory Information
Chemical: Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester
Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl 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: 15-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21030
Butyl 4,4-bis(tert-butyldioxy)valerate: 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.
안전 데이터
- tsca
- TSCA listed
- ridadr
- UN 2140/2141
- 포장분류
- II
- 위험 등급
- 5.2
- 기존화학 물질
- KE-03062
화학 및 산업
용도 및 제조
General Manufacturing Information
Rubber Product Manufacturing;CBI;All Other Basic Organic Chemical Manufacturing
Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester: ACTIVE
응용 분야
일반 설명Butyl 4,4-bis(tert-butyldioxy)valerate is sensitive to heat. Storage of Butyl 4,4-bis(tert-butyldioxy)valerate must be done so with stringent temperature control measures. It's explosion hazard is also mitigated by mixing the peroxide with an inert solid.
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