基本情報
- 標準SMILES
CC(=O)OOC(C)(C)C- InChIKey
SWAXTRYEYUTSAP-UHFFFAOYSA-N- 分子式
- C6H12O3
- 平均分子量
- 132.16 g/mol
- 単同位体質量
- 132.07864424
概要
This liquid 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
- tert-Butyl peroxyacetate
- IUPAC
- tert-butyl ethaneperoxoate
- 現地名
- 過酢酸1,1-ジメチルエチル
- 英語名
- tert-Butyl peroxyacetate
- 分子式
- C6H12O3
- 分子量
- 132.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
107-71-1- PubChem CID
- 61019
- DTXSID
DTXSID9029142- UNII
- FJ3F3S50CS
- EC Number
- 203-514-5
- Nikkaji
- J2.858D
物性
構造計算による物性
- XLogP
- 1.1
- 極性表面積
- 35.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 101
実験および物理化学的性質
Chemical Classes
Other Classes -> Peroxides, Organic
Flammable agents - 3rd degree
Physical Description
This liquid 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.
Liquid
Liquid; [CAMEO] Solution in 10-30% aliphatic hydrocarbons (Stoddard type): Light yellow liquid with a pungent odor; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- -20 °C · -20 °C
- 沸点
- 184.08 °C · 184.08°C (rough estimate)
- 比重(密度)
- 0.828 g/mL · 0.828 g/mL at 25 °C
- 蒸気圧
- 1.966 Pa · 1.966Pa at 25℃
- 屈折率
- 20 · n20/D 1.412
- 闪点
- 99 °F · 99 °F
- 貯蔵温度
- Refrigerator (+4°C) + Flammables area
- 外見
- 解決
- 色
- クリア
- 水溶解度
- 3.878 g/L · 3.878g/L at 25℃
- InChI
- InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3
- InChIKey
- SWAXTRYEYUTSAP-UHFFFAOYSA-N
- SMILES
- C(OOC(C)(C)C)(=O)C
- LogP
- 1.6 at · 1.6 at 25℃
- CAS データベース
- 107 · 107-71-1(CAS DataBase Reference)
- EPAの化学物質情報
- tert-Butyl peroxyacetate (107-71-1)
化学的性質
化学的特性clear solution
安全と法規制
GHS分類
GHS Classification
Danger
H226 (19.4%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P234, P235, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P321, P330, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403, P403+P233, P403+P235, P405, P410, P411, P420, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 629 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H201: (Deleted) Explosive; mass explosion hazard [Danger Explosives]
危険有害性情報
Regulatory Information
Chemical: Ethaneperoxoic acid, 1,1-dimethylethyl ester
Ethaneperoxoic acid, 1,1-dimethylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethaneperoxoic acid, 1,1-dimethylethyl 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: 31-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/22656
Ethaneperoxoic acid, 1,1-dimethylethyl ester: 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.
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Hazards Summary
A strong oxidizer that may cause fire or explosion on contact with combustible materials; Explosive and sensitive to heat and shock; [CAMEO] A moderate eye irritant; Causes respiratory depression, GI bleeding, abnormal liver function results, and effects on spermatogenesis in acute inhalation studies (species not specified); Causes abnormal recording from peripheral motor nerves, proteinuria, hemolysis, and effects on spermatogenesis and male reproductive organs in acute inhalation studies of rats; [RTECS] Solution in 10-30% aliphatic hydrocarbons (Stoddard type, CAS# 8052-41-3): Organic peroxide that may cause fire or explode on heating; A skin and strong eye irritant; Harmful by ingestion; Possible carcinogen and mutagen; [Sigma-Aldrich MSDS] See Peroxybenzoic acid, t-butyl ester and Diisopropyl peroxydicarbonate.
Reactivity Profile
TERT-BUTYL PEROXYACETATE explodes with great violence when rapidly heated to a critical temperature; pure form is shock sensitive and detonable [Bretherick 1979 p. 602]. Upon contact with organic matter, t-butyl peroxyacetate can ignite or give rise to an explosion [Haz. Chem. Data 1973 p. 77].
DOT Hazard Classification
tert-Butyl peroxyacetate, with more than 76 percent in solution
Forbidden explosives/materials (49 eCFR § 173.54/§ 173.21)
Hazard Classes and Categories
Flam. Liq. 3 (19.4%)
Explosives - Division 1.1
Flammable agents - 3rd degree, Reactive agents - 4th degree
安全と保護具
毒性情報
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SD8925000
- ridadr
- UN 3103 5.2
- hs_code
- 29159000
- risk_code
- 23/24/25-36/37/38-40-65-22-10-7-45-46
- hazard_code
- F,T,O,Xi
- safety_code
- 16-26-36/37/39-45-62-47-14-7-53-3/7-36/37-35
- hazard_class
- 5.2
- packing_group
- II
- Hazard Classifications
- Acute Tox. 4 OralAsp. Tox. 1Carc. 1BEye Irrit. 2Flam. Liq. 3Muta. 1BOrg. Perox. CSkin Irrit. 2STOT SE 3
- ストレージクラス
- 5.2 - Organic peroxides and self-reacting hazardous materials
化学と産業
用途と製造
General Manufacturing Information
Plastics Product Manufacturing
Ethaneperoxoic acid, 1,1-dimethylethyl ester: ACTIVE
応用分野
用途酸化剤、重合開始剤
使用Polymerization initiator for vinyl monomers, manufacture of polyethylene and polystyrene.
一般的な説明tert-Butyl peroxyacetate is sensitive to heat. Storage of tert-Butyl peroxyacetate must be done so with stringent temperature control measures. It's explosion hazard is also mitigated by mixing the peroxide with an inert solid.
調製方法
純化方法Wash the ester with NaHCO3 from a *benzene solution, then redistil to remove *benzene [Kochi J Am Chem Soc 84 774 1962]. Handle with adequate protection due to possible EXPLOSIVE nature. [Beilstein 2 IV 391.]
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