基本情報
- 標準SMILES
Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C- InChIKey
WYSSJDOPILWQDC-UHFFFAOYSA-N- 分子式
- C15H24O
- 平均分子量
- 220.35 g/mol
- 単同位体質量
- 220.18271539
名称と識別子
- 優先名称
- 4,6-Di-tert-butyl-3-methylphenol
- IUPAC
- 2,4-ditert-butyl-5-methylphenol
- 現地名
- 4,6-ジ-tert-ブチル-m-クレゾール
- 英語名
- 4,6-Di-tert-butyl-m-cresol
- 分子式
- C15H24O
- 分子量
- 220.35
名称と別名
名称をさらに表示
データベース識別子
- CAS
497-39-2- PubChem CID
- 10346
- DTXSID
DTXSID1041502- ChEMBL
CHEMBL3183034- UNII
- TMY866FL30
- EC Number
- 207-847-7
- Nikkaji
- J6.101H
物性
構造計算による物性
- XLogP
- 5.3
- 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
- 2
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 231
実験および物理化学的性質
物理化学的性質
- 融点
- 62 °C · 62°C
- 沸点
- 284 ℃ · 284℃
- 比重(密度)
- 0.927 · 0.927
- 屈折率
- 1.5021 · 1.5021 (estimate)
- 闪点
- 128 ℃ · 128℃
- 貯蔵温度
- 2 · Sealed in dry,2-8°C
- 溶解性
- クロロホルム(微量)、酢酸エチル(微量)、メタノール(微量)
- 酸解離定数(Pka)
- 11.68 · 11.68±0.23(Predicted)
- 外見
- 個体
- 色
- ライトイエローからダークオレンジ
- Merck
- 14 · 14,2837
- InChI
- InChI=1S/C15H24O/c1-10-8-13(16)12(15(5,6)7)9-11(10)14(2,3)4/h8-9,16H,1-7H3
- InChIKey
- WYSSJDOPILWQDC-UHFFFAOYSA-N
- SMILES
- C1(O)=CC(C)=C(C(C)(C)C)C=C1C(C)(C)C
- CAS データベース
- 497 · 497-39-2
- EPAの化学物質情報
- 4 · 4,6-Di-tert-butyl-m-cresol (497-39-2)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 12.2% (6 of 49) of reports.
Warning
H302 (87.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 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
Chemical: Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl-
Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl- 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, 2,4-bis(1,1-dimethylethyl)-5-methyl-: 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
- rtecs
- GO7800000
- hs_code
- 2907.19.1000
- risk_code
- 20/21/22-36/37/38
- 化審法
- (3)-540
- safety_code
- 26-36/37/39
- 有毒物質データの
- 497-39-2(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used to make rubber chemicals, modified phenolic resins, and synthetic ambrette musks; [HSDB]
INTERMEDIATE IN PRODUCTION OF RUBBER CHEM, MODIFIED PHENOLIC RESINS, SYNTHETIC MUSKS OF AMBRETTE TYPE
CHEM INT FOR PHENOLIC RESINS
CHEM INT FOR 3-METHYL-6-TERT-BUTYLPHENOL
CHEM INT FOR MUSK AMBRETTE SYNTHESIS
For more Uses (Complete) data for 4,6-DI-TERT-BUTYL-3-METHYLPHENOL (6 total), please visit the HSDB record page.
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2022: 1,000,000 - <5,000,000 lb
(1977) AT LEAST 4.54X10+8 GRAMS
(1981) No Data
Methods of Manufacturing
WEINRICH; IND ENG CHEM 35: 264 (1943)
PROBABLY BY REACTION OF ISOBUTYLENE WITH MIXED M- & P-CRESOLS IN THE PRESENCE OF SULFURIC ACID OR OLEUM AS A CATALYST TO GIVE AN ISOMERIC MIXT, FOLLOWED BY FRACTIONATION
応用分野
使用Condensation of 4,6-Di-tert-butyl-m-cresol can produce regulated food additive di-tert-butyl-m-cresyl phosphonite.
上流・下流製品情報
下流製品
サプライヤー50 社
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