3-tert-ブチルフェノール

Phenol, 3-(1,1-dimethylethyl)-

HCID 11450CAS 585-34-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)c1cccc(O)c1
InChIKey: CYEKUDPFXBLGHH-UHFFFAOYSA-N
分子式: C10H14O
平均分子量: 150.22 g/mol
単同位体質量: 150.10446507

概要

3-tert-Butylphenol is an alkylbenzene.

名称と識別子

優先名称: Phenol, 3-(1,1-dimethylethyl)-
IUPAC: 3-tert-butylphenol
現地名: 3-tert-ブチルフェノール
英語名: 3-tert-Butylphenol
分子式: C10H14O
分子量: 150.22

名称と別名

3-tert-Butylphenol585-34-2m-tert-ButylphenolPhenol, 3-(1,1-dimethylethyl)-3-t-ButylphenolDTXSID9044825EINECS 209-553-43-(1,1-DIMETHYLETHYL)PHENOL2382U55WN2DTXCID70248255-TERT-BUTYL-1-HYDROXYBENZENEmtertButylphenol

名称をさらに表示

3-tert-ブチルフェノール3-(tert-ブチル)フェノールm-tert-ブチルフェノール3-(1,1-ジメチルエチル)フェノール３－ｔ－ブチルフェノール３ｔブチルフェノルM‐TERT‐ブチルフェノールM-T-ブチルフェノール3-tert.-ButylpM-T-BUTYLPHENOL3-(1, 98.0%(GC)3-TENT-BUTYLPHEHOL3-tert-Butylphenol,99%

RefChem:860884Phenol, 3(1,1dimethylethyl)209-553-43-(tert-butyl)phenol3-tert-butyl-phenolPhenol, m-tert-butyl-MFCD00002300Phenol, 3-tert-butyl-

データベース識別子

CAS: 585-34-2
PubChem CID: 11450
DTXSID: DTXSID9044825
ChEMBL: CHEMBL224899
ChEBI: CHEBI:34348
UNII: 2382U55WN2
EC Number: 209-553-4
Nikkaji: J47.447I

物性

構造計算による物性

XLogP: 3.3
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 123

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Fragrances · 2 件

Fragrance Ingredient (3-tert-Butylphenol) -> IFRA transparency List

Fragrance

LogP3.05

Vapor Pressure0.02 [mmHg]

Physical DescriptionOff-white powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 44 · 44-46 °C (lit.)
沸点: 125 · 125-130 °C/20 mmHg (lit.)
比重(密度): 0.9688 · 0.9688 (estimate)
屈折率: 1.5108 · 1.5108 (estimate)
闪点: 228 °F · 228 °F
貯蔵温度: Inert atmosphere,Room Temperature
水溶解度: Practically insoluble in water
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: 結晶性粉末
酸解離定数(Pka): 10.12 · 10.12(at 25℃)
色: 白～ほぼ白
Henry's Law Constant: 5.1 · 5.1×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
InChI: 1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
InChIKey: CYEKUDPFXBLGHH-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cccc(O)c1
LogP: 3.3 · 3.300
CAS データベース: 585 · 585-34-2(CAS DataBase Reference)
NISTの化学物質情報: Phenol, m-tert-butyl-(585-34-2)
EPAの化学物質情報: m-tert-Butylphenol (585-34-2)

化学的性質

化学的特性WHITE TO ALMOST WHITE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 177 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Phenol, 3-(1,1-dimethylethyl)-

Phenol, 3-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Propyl and butyl phenols

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Corr. 1B (100%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 2430 8/PG 3
hs_code: 29071990
risk_code: 34-20/21/22
化審法: (3)-503
hazard_code: C
safety_code: 26-27-28-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

Use ClassificationFragrance Ingredients

General Manufacturing InformationPhenol, 3-(1,1-dimethylethyl)-: ACTIVE

応用分野 · 3 件

用途合成樹脂変性(改質)剤、有機合成原料。

使用3-tert-Butylphenol has been used to study the effect of alkyl group on the phenol ring on the estrogenic potency of alkylphenolic compounds in the yeast screen.

一般的な説明3-tert-Butylphenol undergoes stereoselective hydrogenation over charcoal-supported rhodium catalyst in supercritical carbon dioxide solvent.