基本情報
- 標準SMILES
CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1- InChIKey
BVUXDWXKPROUDO-UHFFFAOYSA-N- 分子式
- C16H26O
- 平均分子量
- 234.38 g/mol
- 単同位体質量
- 234.19836545
名称と識別子
- 優先名称
- 2,6-Di-tert-butyl-4-ethylphenol
- IUPAC
- 2,6-ditert-butyl-4-ethylphenol
- 現地名
- 2,6-ジ-tert-ブチル-4-エチルフェノール
- 英語名
- 2,6-Ditert-butyl-4-ethylphenol
- 分子式
- C16H26O
- 分子量
- 234.38
名称と別名
名称をさらに表示
データベース識別子
- CAS
4130-42-1- PubChem CID
- 20087
- DTXSID
DTXSID0029262- ChEMBL
CHEMBL225620- ChEBI
CHEBI:177477- UNII
- SV7OZ6J97M
- EC Number
- 223-945-2
- Nikkaji
- J104.299H
物性
構造計算による物性
- XLogP
- 5.7
- 極性表面積
- 20.2 Ų
- 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
- 3
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 219
実験および物理化学的性質
Physical Description
Dry Powder
Solid
物理化学的性質
- 融点
- 44 °C · >44°C
- 沸点
- 272 °C · 272°C
- 比重(密度)
- 0.926 · 0.9260 (estimate)
- 屈折率
- 1.5041 · 1.5041 (estimate)
- 闪点
- 105 °C · 105°C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム(微量)、メタノール(微量)
- 外見
- 個体
- 酸解離定数(Pka)
- 12.83 · 12.83±0.40(Predicted)
- 色
- 白色~薄黄色 低融点
- BRN
- 1875693 · 1875693
- LogP
- 5.678 · 5.678 (est)
- CAS データベース
- 4130 · 4130-42-1(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2,6-Ditert-butyl-4-ethylphenol(4130-42-1)
- EPAの化学物質情報
- 2 · 2,6-Di-tert-butyl-4-ethylphenol (4130-42-1)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 5.6% (1 of 18) of reports.
Warning
H315 (61.1%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (61.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (55.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H400 (33.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (33.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard];H411 (27.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 18 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 18 reports by companies.;There are 7 notifications provided by 17 of 18 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl-
Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl- 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)
Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl-: 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.
Hazard Classes and Categories
Skin Irrit. 2 (61.1%);Eye Irrit. 2 (61.1%);STOT SE 3 (55.6%);Aquatic Acute 1 (33.3%);Aquatic Chronic 1 (33.3%);Aquatic Chronic 2 (27.8%)
Hazardous to the aquatic environment (Acute) - Category 1;Hazardous to the aquatic environment (Long-term) - Category 1
毒性情報
法規制情報
Regulatory Information
Chemical: Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl-
Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl- 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)
Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl-: 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.
安全データ
- tsca
- TSCA listed
- ridadr
- 3077
- hs_code
- 2907.19.2000
- risk_code
- 36/37/38
- 化審法
- (3)-540
- safety_code
- 26-36
- hazard_class
- 9
- packing_group
- III
化学と産業
薬理情報
用途と製造
General Manufacturing Information
Miscellaneous Manufacturing
Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl-: ACTIVE
応用分野
使用2,6-Di-tert-butyl-4-ethylphenol is used as a catalyst for the synthesis of aromatic carboxamides.
調製方法
純化方法Crystallise the phenol from aqueous EtOH or n-hexane. [Beilstein 6 IV 3529.]
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