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2.5-디메틸-2.5-디-티-부틸퍼옥시헥산

2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexane

HCID 6545
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
78-63-7
표준 SMILES
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
InChIKey
DMWVYCCGCQPJEA-UHFFFAOYSA-N
분자식
C16H34O4
평균 분자량
290.44 g/mol
단동위원소 질량
290.24570957

개요

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.

이름 및 식별자

우선 이름
2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexane
IUPAC
2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
현지명
2.5-디메틸-2.5-디-티-부틸퍼옥시헥산
영어명
2,5-Dimethyl-2,5-di(tert-butylperoxy)hexane
분자식
C16H34O4
분자량
290.44

이름 및 동의어

78-63-72,5-Dimethyl-2,5-di(tert-butylperoxy)hexane2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexaneVaroxPerhexa 3M40Trigonox 101-101/45CCRIS 4626DTXSID9025110EINECS 201-128-1NSC 38203BRN 1863369UNII-923755EYY5
이름 더 보기
2,5-다이메틸-2,5-다이-(3차-뷰틸퍼옥시)헥세인2,5-디메틸-2,5-(디-티-부틸퍼옥)-헥산2.5-디메틸-2.5-디-티-부틸퍼옥시헥산2,5-디메틸-2,5-디(tert-부틸퍼옥시)헥산luperoxTrigonox 101DPDHluperox1012,5-Dimethyl-2,5-di2,5-Dimethyl-2,5-di(tert-butyl2,5-DIMETHYL-2,5-DI(T-BUTYL-PEROXY)HEXANE2,5-BIS(TERT-BUTYLPEROXY)-2,5-DIMETHYLHEXANE2,5-DIMETHYL-2,5-BIS(TERT-BUTYLPEROXY)HEXANE2,5-Bis(tert-butyl peroxide)-2,5-dimethyhexane
VAROX DBPHNSC-38203Hexane, 2,5-dimethyl-2,5-di(tert-butylperoxy)-923755EYY52,5-Dimethyl-2,5-bis(tert-butylhydroperoxy)hexaneDTXCID005110EC 201-128-1Peroxide, (1,1,4,4-tetramethyl-1,4-butanediyl)bis((1,1-dimethylethyl)

데이터베이스 식별자

CAS
78-63-7
PubChem CID
6545
DTXSID
DTXSID9025110
ChEMBL
CHEMBL1874231
UNII
923755EYY5
EC Number
201-128-1
Nikkaji
J2.829K

물성

구조 계산 물성보충 중

XLogP
3.9
극성 표면적
36.9 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
4
회전 가능 결합 수
9
무거운 원자 수
20
형식 전하
0
복잡도
252

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Classes -> Peroxides, Organic

Industrial compound

Solubilityless than 1 mg/mL at 73 °F (NTP, 1992)
Flash Point185 °F (NTP, 1992)
Boiling Point122 to 126 °F at 0.1 mmHg (NTP, 1992)
Melting Point46 °F (NTP, 1992)
Food Contact Substances · 3건

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 · 4건

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]

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

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]

유해성 정보

Regulatory Information · 5건

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

Other Safety InformationIMAP assessments - Peroxide, (1,1,4,4-tetramethyl-1,4-butanediyl)bis[(1,1-dimethylethyl): Human health tier I assessment
DOT Label · 2건

Organic Peroxide

Organic Peroxide

Fire Hazards · 2건

Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:

화학 및 산업

용도 및 제조

Uses · 2건

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]

U.S. Production2023: 2,500,000 - <4,000,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesPlasticizer
General Manufacturing Information · 2건

Plastics Product Manufacturing

Peroxide, 1,1'-(1,1,4,4-tetramethyl-1,4-butanediyl)bis[2-(1,1-dimethylethyl): ACTIVE

응용 분야

일반 설명2,5-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.

상·하류 제품 정보

상류 원료

과산화 수소니켈헥실렌글리콜Dimethylhexynediol2,5-디메틸-2,5-디히드로과옥시헥산

관련 반응

9건
반응 기록 만들기
HRID 439895 반응식
HRID 439895반응물로uspto-grants-1996_05
HRID 590637 반응식
HRID 590637반응물로uspto-grants-2016_01
HRID 1091207 반응식
HRID 1091207생성물로uspto-grants-2012_03
HRID 1654593 반응식
HRID 1654593반응물로uspto-grants-1995_04
HRID 1676844 반응식
HRID 1676844반응물로uspto-grants-2011_08
HRID 1751813 반응식
HRID 1751813반응물로uspto-grants-2015_10
HRID 1820571 반응식
HRID 1820571반응물로uspto-grants-2009_10
HRID 2095967 반응식
HRID 2095967반응물로uspto-grants-2013_05
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물리화학적 성질

녹는점
6 °C · 6 °C
끓는 점
55 · 55-57 °C7 mm Hg(lit.)
밀도
0.877 g/mL · 0.877 g/mL at 25 °C(lit.)
증기압
0.002 Pa · 0.002Pa at 20℃
굴절률
20 · n20/D 1.423(lit.)
인화점
149 °F · 149 °F
저장 조건
2 · 2-8°C
용해도
클로로포름(수용성), 메탄올(소량으로 용해)
물리적 상태
기름
색상
무색
수용성
섞일 수 없음
Henry's Law Constant
3.9 · 3.9×10-3 mol/(m3Pa) at 25℃, Zhang et al. (2010)
안정성
불안정한. 억제제를 함유할 수 있습니다. 강한 산화제, 산, 환원제, 유기 물질, 금속 분말과 호환되지 않습니다.
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℃
EPA
2 · 2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexane (78-63-7)

화학적 성질

colourless to light yellow liquid

Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:

Health Hazards · 2건

Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:

Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:

Hazards Summary · 1건

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 · 2건

Peroxides, Organic

Peroxides, Organic

Reactivity Alerts · 2건

Strong Oxidizing Agent

Explosive

Reactivity Profile · 2건

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 · 2건

Insoluble in water.

Insoluble in water.

Hazard Classes and Categories · 3건

Flam. Liq. 3 (11.8%)

Flammable liquids - Category 4

Organic peroxides - Type C

안전 및 보호

Fire Fighting · 2건

Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:

Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:

First Aid · 2건

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 · 2건

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 · 2건

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) · 2건

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)

독성 정보

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
MO1835000
ridadr
UN 3108 5.2
HS 번호
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
포장분류
II
위험 등급
5.2
기존화학 물질
KE-11240
Hazard Classifications
Muta. 2Org. Perox. CSkin Irrit. 2
스토리지 클래스
4.1A - Other explosive hazardous materials