4-tert-ブチルピロカテコール

4-tert-Butylcatechol

HCID 7381CAS 98-29-3
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基本情報

標準SMILES
CC(C)(C)c1ccc(O)c(O)c1
InChIKey
XESZUVZBAMCAEJ-UHFFFAOYSA-N
分子式
C10H14O2
平均分子量
166.22 g/mol
単同位体質量
166.09937969

名称と識別子

優先名称
4-tert-Butylcatechol
IUPAC
4-tert-butylbenzene-1,2-diol
現地名
4-tert-ブチルピロカテコール
英語名
4-tert-Butylcatechol
分子式
C10H14O2
分子量
166.22

名称と別名

4-tert-Butylcatechol98-29-3p-tert-Butylcatecholp-tert-Butyl catecholSynox TBC1,2-Benzenediol, 4-(1,1-dimethylethyl)-4-tert-butyl catecholDTXSID5024687NSC-53109A069144KRDTXCID804687para-tert-butyl catechol
名称をさらに表示
4-tert-ブチルピロカテコール４－ｔ－ブルピロカテコール4-t-ブチルカテコ-ル４ｔブルピロカテコル4-tert-ブチルカテコールt-ブチルカテコール4‐TERT‐ブチルピロカテコール4-TERT-ブチル-1,2-ベンゼンジオール(TBC)4-T-ブチルピロカテコール4-ｔｅｒｔ-ブチル-1,2-ジヒドロキシベンゼンｐ-ｔｅｒｔ-ブチルカテコールTBC4-tbcPTBC4-TERT-BUTYL-1,2-BENZENEDIOLT-BUTYL CATECHOLP-T-BUTYLCATECHOLp-tert-Butylpyrocatechol
4-tertiary butyl catecholRefChem:858183202-653-94-(tert-butyl)benzene-1,2-diol4-tert-butylbenzene-1,2-diol4-tert-Butylpyrocatechol4-T-BUTYLCATECHOL4-t-Butylpyrocatechol

データベース識別子

CAS
98-29-3
PubChem CID
7381
DTXSID
DTXSID5024687
ChEMBL
CHEMBL220845
UNII
9A069144KR
EC Number
202-653-9
Nikkaji
J21.591K

物性

構造計算による物性

XLogP
2.7
極性表面積
40.5 Ų
水素結合供与体数
2
水素結合受容体数
2
回転可能結合数
1
重原子数
12

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols
Density1.0496 @25 °C
Flash Point130 °C
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point285 °C @760 [mm Hg]
Melting Point52 °C

物理化学的性質

融点
52 · 52-55 °C(lit.)
沸点
285 °C · 285 °C(lit.)
比重(密度)
1.049 · 1.049
蒸気圧
1 hPa · <1 hPa (25 °C)
屈折率
20 · n20/D 1.508
闪点
230 °F · >230 °F

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 1% (27 of 2665) of reports.

Danger

H302 (87.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2665 reports by companies from 36 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

危険有害性情報

Regulatory Information · 4 件

Chemical: 1,2-Benzenediol, 4-(1,1-dimethylethyl)-

1,2-Benzenediol, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Benzenediol, 4-(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: 10-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13800

4-t-Butylpyrocatechol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - tert-butyl catechol: Human health tier II assessment
Hazards Summary · 1 件

Has corrosive effects to skin and eyes; [CHEMINFO] Danger of skin sensitization; [MAK] No mortality occurred in animals exposed to saturated concentrations (3-4 ppm); Cases of skin depigmentation have been reported in workers; [AIHA] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; Can be absorbed through skin; May cause skin sensitization; [MSDSonline]

Hazard Classes and Categories · 3 件

Acute Tox. 4 (87.7%)

Acute toxicity (ingestion) - category 4

Acute toxicity (Dermal) - Category 3

安全と保護具

Protective Action Criteria (PAC) · 3 件

0.18 [mg/m3]

2.0 [mg/m3]

160 [mg/m3]

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

wgk
2
tsca
TSCA listed
rtecs
UX1400000
ridadr
UN 2923 8/PG 3
毒性
LD50 orally in Rabbit: 815 mg/kg LD50 dermal Rat 1331 mg/kg
hs_code
29072900

化学と産業

薬理情報

MeSH Pharmacological ClassificationNaturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

用途と製造

UsesUsed to inhibit polymerization of styrene-butadiene and other olefins; [Hawley]
U.S. Production2023: 1,000,000 - <2,500,000 lb
Consumer UsesPigment
Industry UsesChemical reaction regulator
General Manufacturing Information · 2 件

Printing Ink Manufacturing

1,2-Benzenediol, 4-(1,1-dimethylethyl)-: ACTIVE

応用分野 · 4 件

用途酸化防止剤、安定剤、モノマーの重合防止剤。

用途重合抑制剤,酸化防止剤 (NITE CHRIP)

説明Para-tertiary butyl catechol is specially prepared by reacting the impure catechol fraction with tertiary butyl alcohol. Used for its various properties (inhibition of polymerization and as an antioxidizing agent) in the manufacture of rubber, plastics and paints, in the preparation of petrolatum products, and as an antioxidant in oils, it may induce vitiligo.

一般的な説明4-tert-Butylcatechol,in the presence of O2 catalyzed by tyrosinase, yields 4-tert-butyl-o-benzoquinone. Electrochemical oxidation of 4-tert-Butylcatechol in the presence of 4-hydroxycoumarin as nucleophile has been studied using cyclic voltammetry and controlled-potential coulometry. It undergoes electrochemical trimerization via anodic oxidation and mechanism of trimerization has been studied using cyclic voltammetry and controlled-potential coulometry.

調製方法

純化方法Distil 4-tert-Butylcatechol in a vacuum, then recrystallise it from pentane or pet ether (or *C6H6).

上流・下流製品情報

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