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4,4-ビス[(tert-ブチル)ペルオキシ]ペンタン酸ブチル

Pentanoic acid, 4,4-bis((1,1-dimethylethyl)dioxy)-, butyl ester

HCID 70447
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
995-33-5
標準SMILES
CCCCOC(=O)CCC(C)(OOC(C)(C)C)OOC(C)(C)C
InChIKey
BXIQXYOPGBXIEM-UHFFFAOYSA-N
分子式
C17H34O6
平均分子量
334.4 g/mol
単同位体質量
334.2355388

概要

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.

名称と識別子

優先名称
Pentanoic acid, 4,4-bis((1,1-dimethylethyl)dioxy)-, butyl ester
IUPAC
butyl 4,4-bis(tert-butylperoxy)pentanoate
現地名
4,4-ビス[(tert-ブチル)ペルオキシ]ペンタン酸ブチル
英語名
Butyl 4,4-bis(tert-butyldioxy)valerate
分子式
C17H34O6
分子量
334.45

名称と別名

Butyl 4,4-bis(tert-butyldioxy)valerate995-33-5EINECS 213-626-6Pentanoic acid, 4,4-bis((1,1-dimethylethyl)dioxy)-, butyl esterPentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl esterRefChem:859977213-626-6butyl 4,4-bis(tert-butylperoxy)pentanoateButyl 4,4-di(tert-butylperoxy)valerateButyl 4,4'-bis(tert-butylperoxy)valerate (Technical Grade)varox dcp-40kevarox dcp-40c
名称をさらに表示
4,4-ビス(tert-ブチルペルオキシ)吉草酸ブチルトリゴノックス174,4-ビス(tert-ブチルペルオキシ)ペンタン酸ブチル4,4-ビス[(tert-ブチル)ペルオキシ]ペンタン酸ブチルブチル4,4-ビス(tert-ブチルペルオキシ)バレレートトリゴノックス17/40nブチル4,4ビス(tブチルパ-オキシ)バレレ-トn-ブチルー4,4-ビス(t-ブチルパーオキシ)バレレート4,4-ビス-(第三級ブチルペルオキシ)吉草酸-n-ブチルブチル 4,4-ビス(tert-ブチルペルオキシ)ペンタノアート4,4-ビス(t-ブチルパーオキシ)吉草酸n-ブチルrigonox 17Trigonox 17Perhexa V 40Luperox 230XLTrigonox 17/40butyl 4,4-di(butylperoxy)valerate
varox 230-xlvarox 118Butyl 4,4-bis(tert-butylperoxy)pentanoate; Butyl 4,4-bis(tert-butylperoxy)valerate;Butyl 4,4-di-tert-butylperoxyvalerate; Butyl 4,4'-bis(tert-butylperoxy)valerate;n-butyl 4,4-bis(t-butylperoxy) valerateSCHEMBL44038DTXSID10613664,4-bis[(1,1-dimethylethyl)dioxy]-pentanoicacibutylesterbutyl-4,4-bis(tert.-butyl peroxy)valerate

物性

構造計算による物性

XLogP
3.8
極性表面積
63.2 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
13
重原子数
23
形式電荷
0
複雑度
322

実験および物理化学的性質

Physical Description · 3 件

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

物理化学的性質

沸点
363.9 · 363.9±37.0 °C(Predicted)
比重(密度)
0.9669 g/cm3 · 0.9669 g/cm3
蒸気圧
0.053 Pa · 0.053Pa at 25℃
溶解性
Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly)
外見
Oil
色
Colourless
水溶解度
2.16 mg/L · 2.16mg/L at 20.2℃
安定性
Possibly Shock Sensitive
LogP
6.34 at · 6.34 at 55℃
EPAの化学物質情報
4 · Butyl 4,4-di(tert-butylperoxy)valerate (995-33-5)
化学的性質 · 1 件

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Danger

H242 (100%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides]

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.

危険有害性情報

Regulatory Information · 4 件

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)

REACH registered substance: Butyl 4,4-bis(tert-butyldioxy)valerate (EC: 213-626-6)

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.

DOT LabelOrganic Peroxide
Fire HazardsExcerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:
Health HazardsExcerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:
Reactive Group · 2 件

Peroxides, Organic

Peroxides, Organic

Reactivity Alerts · 2 件

Strong Oxidizing Agent

Explosive

化学と産業

用途と製造

U.S. Production2023: <75,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesCBI
General Manufacturing Information · 2 件

Rubber Product Manufacturing

Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester: ACTIVE

応用分野 · 1 件

一般的な説明Butyl 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.

関連反応

1 件
反応記録を作成
HRID 1751813 の反応式
HRID 1751813反応物としてuspto-grants-2015_10

化合物ノート

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データベース識別子

CAS
995-33-5
PubChem CID
70447
DTXSID
DTXSID1061366
EC Number
213-626-6
Nikkaji
J4.393A

化学的特性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.

Reactivity Profile · 2 件

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 · 2 件

No rapid reaction with air. No rapid reaction with water.

No rapid reaction with air. No rapid reaction with water.

Hazard Classes and CategoriesOrg. Perox. C (100%)

安全と保護具

Fire FightingExcerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:
First AidExcerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:
Nonfire Spill ResponseExcerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:
Isolation and EvacuationExcerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 146 [Organic Peroxides (Heat, Contamination and Friction Sensitive)]:

安全データ

tsca
TSCA listed
ridadr
UN 2140/2141
hs_code
2918990090
hazard_class
5.2
packing_group
II
危険度評価(NFPA 704基準/消防庁データ)
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