基本情報
- 標準SMILES
CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C- InChIKey
PFANXOISJYKQRP-UHFFFAOYSA-N- 分子式
- C26H38O2
- 平均分子量
- 382.6 g/mol
- 単同位体質量
- 382.28718045
名称と識別子
- 優先名称
- 4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)
- IUPAC
- 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
- 現地名
- 4,4'-ブチリデンビス(6-tert-ブチル-m-クレゾール)
- 英語名
- 4,4'-Butylidenebis(6-tert-butyl-3-methylphenol)
- 分子式
- C26H38O2
- 分子量
- 382.58
名称と別名
名称をさらに表示
データベース識別子
- CAS
85-60-9- PubChem CID
- 6815
- DTXSID
DTXSID8029602- ChEMBL
CHEMBL1337629- UNII
- IM86P8WF2S
- EC Number
- 201-618-5
- Nikkaji
- J4.365F
物性
構造計算による物性
- XLogP
- 8.6
- 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
- 6
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 444
実験および物理化学的性質
Physical Description
Dry Powder
White solid; [HSDB] White to off-white powder; [MSDSonline]
物理化学的性質
- 融点
- 211 °C · 211°C
- 沸点
- 469.7 °C · 469.7°C (rough estimate)
- 比重(密度)
- 0.9598 · 0.9598 (rough estimate)
- 蒸気圧
- 0 Pa · 0Pa at 25℃
- 屈折率
- 1.4875 · 1.4875 (estimate)
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- almost transparency in Methanol
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 10.44 · 10.44±0.20(Predicted)
- 色
- White to Almost white
- 水溶解度
- 4 μg/L · 4μg/L at 20℃
- InChIKey
- PFANXOISJYKQRP-UHFFFAOYSA-N
- LogP
- 6.4 at · 6.4 at 20℃
- CAS データベース
- 85 · 85-60-9(CAS DataBase Reference)
- EPAの化学物質情報
- 4 · 4,4'-Butylidenebis[6-tert-butyl-m-cresol] (85-60-9)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 41.1% (120 of 292) of reports.
Warning
H315 (15.4%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (15.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (14.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H410 (24.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard];H412 (18.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard];H413 (14.7%): May cause long lasting harmful effects to aquatic life [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 292 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 120 of 292 reports by companies.;There are 8 notifications provided by 172 of 292 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, 4,4'-butylidenebis[2-(1,1-dimethylethyl)-5-methyl-
Phenol, 4,4'-butylidenebis[2-(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4,4'-butylidenebis[2-(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)
Status: Active Update: 05-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13368
Phenol, 4,4'-butylidenebis[2-(1,1-dimethylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Oral LDLo (rat) = 17,000 mg/kg; Effects included somnolence, altered food intake, and gastritis; [RTECS] Acute and long term feeding studies of rats: liver effects including hyperemia, increased weight, and hepatocellular necrosis; [eChemPortal: HPVIS] May cause irritation; May have effects on the liver and lymph nodes, based on animal studies; [MSDSonline]
毒性情報
Non-Human Toxicity Excerpts
ACUTE TOXICITY OF SANTOWHITE POWDER IS LOWER THAN THAT OF... /4-4'-THIO-BIS(6-TERT-BUTYL-M-CRESOL) IN RATS/. APPROX LETHAL DOSE FOR RATS IS 17 G/KG.../BEING ADDED TO FEED/.
HEPATIC LIPIDS WERE STUDIED IN MALE RATS GIVEN SANTOWHITE POWDER AT A LEVEL OF 1.135 MMOL% FOR 1 WK. SANTOWHITE POWDER INDUCED FATTY LIVER & INCREASED TRIGLYCERIDE, DIGLYCERIDE & CHOLESTERYL-ESTER CONCN, 7.1-, 5.8-, & 6.1-FOLD, RESPECTIVELY. PLASMA TRIGLYCERIDES, TOTAL CHOLESTEROL, & NONESTERIFIED FATTY ACIDS WERE MARKEDLY DECREASED. THE FATTY LIVER APPEARED TO RESULT MAINLY FROM DEFECTIVE FAT EXCRETION FROM THE LIVER.
法規制情報
Regulatory Information
Chemical: Phenol, 4,4'-butylidenebis[2-(1,1-dimethylethyl)-5-methyl-
Phenol, 4,4'-butylidenebis[2-(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4,4'-butylidenebis[2-(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)
Status: Active Update: 05-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13368
Phenol, 4,4'-butylidenebis[2-(1,1-dimethylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- tsca
- TSCA listed
- rtecs
- GO7050000
- hs_code
- 29072990
- risk_code
- 36/37/38
- 化審法
- (4)-250
- safety_code
- 26-36/37/39
- 有毒物質データの
- 85-60-9(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used as antioxidant for natural and synthetic rubber and latex; [HSDB]
ANTIOXIDANT FOR RUBBER, DRY OR LATEX
ANTIOXIDANT FOR SYNTHETIC RUBBERS & LATEXES
ANTIOXIDANT FOR NATURAL RUBBER & LATEX
Plastics -> Typical concentration range in plastic materials -> 0.5%
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2023: 100,000 - <250,000 lb;2022: 250,000 - <400,000 lb;2021: 400,000 - <550,000 lb;2020: 400,000 - <550,000 lb
(1979) PROBABLY GREATER THAN 4.54X10+5 GRAMS
(1981) PROBABLY GREATER THAN 4.54X10+5 GRAMS
Use Classification
Plastics -> Other functions -> Other stabiliser
Plastics -> Antioxidants
Plastics -> Polymer Type -> PVC (rigid); PA
General Manufacturing Information
Not Known or Reasonably Ascertainable;Plastics Material and Resin Manufacturing;Synthetic Rubber Manufacturing
Phenol, 4,4'-butylidenebis[2-(1,1-dimethylethyl)-5-methyl-: ACTIVE
IT IS MADE BY MONSANTO CHEMICAL CO & SOLD UNDER TRADE NAME SANTOWHITE POWDER. IT IS PARTICULARLY RECOMMENDED FOR SYNTHETIC RUBBER... UP TO THE PRESENT SANTOWHITE POWDER HAS NOT BEEN AUTHORIZED FOR USE IN FOOD-PACKAGING FIELD.
AN ABSORBENT MAT IMPREGNATED WITH A COMPOSITION CONTAINING PYRETHROIDS & THE ANTIOXIDANT SANTOWHITE POWDER & ONE OR MORE OF ACETIC ACID ESTERS OF GLYCOL & THOSE OF GLYCOL MONOETHERS IS A FUMIGANT FOR COCKROACH CONTROL.
応用分野
用途酸化防止剤。
用途樹脂添加剤?樹脂用薬剤として使用されるフェノ-ル系酸化防止剤です。 合成ゴム、ABS、AS、PVCなどに有用です。
使用4,4'-Butylidenebis(6-tert-butyl-3-methylphenol) is mainly used as a variety of polyolefin and rubber antioxidant.
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