4,4'-メチレンビス(2,6-ジ-tert-ブチルフェノール)

4,4'-メチレンビス(2,6-ジ-tert-ブチルフェノール) · 4,4'-メチレンビス[2,6-ビス(1,1-ジメチルエチル)フェノール] · 4,4'-メチレンビス(2,6-ジ-t-ブチルフェノール) · 4,4'-メチレンビス[2,6-ビス(tert-ブチル)フェノール] · 4,4'-メチリデンビス(2,6-ジ-tert-ブチルフェノール) · ビス(3,5-ジ-tert-ブチル-4-ヒドロキシフェニル)メタン · イオノックス220 · 4,4'-メチレンビス[2,6-ジ(tert-ブチル)フェノール]

https://huagongshe.com/ja/chemical/8372

識別子と物理属性

CAS No.	118-82-1
分子式	C29H44O2
平均分子量	424.7 g/mol
単同位体質量	424.33413064 g/mol
SMILES	CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIKey	MDWVSAYEQPLWMX-UHFFFAOYSA-N
PubChem CID	8372
ChEMBL	CHEMBL1795577
ChEBI	CHEBI:34369
EC No.	204-279-1
DTXSID	DTXSID7022411
現地名	4,4'-メチレンビス(2,6-ジ-tert-ブチルフェノール)

化学・物理的性質

XLogP	9.8
極性表面積	40.5
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	31
形式電荷	0
複雑度	480
Physical Description	Dry PowderWhite or yellow powder[Alfa Aesar MSDS]
Collision Cross Section	221.2 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7022411]
融点	155-159 °C(lit.)
沸点	289 °C40 mm Hg(lit.)
密度	0.99 g/cm3 (20℃)
蒸気圧	0Pa at 25℃
屈折率	1.4875 (estimate)
引火点	289°C/40mm
貯蔵条件	Store below +30°C.
溶解度	<0.0001g/l31.9ng/L at 20℃
pKa（酸解離定数）	12.03±0.40(Predicted)
外観・状態	個体
色	白い
BRN	1916919
安定性	購入日から2年間安定です。解は不安定です。ソリューションは新鮮で、1 営業日以内に使用する必要があります。
InChI	1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3
InChIKey	MDWVSAYEQPLWMX-UHFFFAOYSA-N
SMILES	CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C
LogP（分配係数）	8.9 at 25℃
CAS データベース	118-82-1(CAS DataBase Reference)
NISTの化学物質情報	Phenol, 4,4'-methylenebis[2,6-bis(1,1-dimethylethyl)-(118-82-1)
EPAの化学物質情報	Phenol, 4,4'-methylenebis[2,6-bis(1,1-dimethylethyl)- (118-82-1)

化学的特性

light yellow crystalline

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 65.9% (571 of 866) of all reports.H413 (18.2%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]P273, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 866 reports by companies from 9 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 571 of 866 reports by companies.There are 8 notifications provided by 295 of 866 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.
規制情報	Chemical: Phenol, 4,4'-methylenebis[2,6-bis(1,1-dimethylethyl)-Phenol, 4,4'-methylenebis[2,6-bis(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4,4'-methylenebis[2,6-bis(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: 19-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13429Phenol, 4,4'-methylenebis[2,6-bis(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
有害性の概要	A skin and eye irritant in rabbitsNo mortality or gross lesions observed in oral lethal-dose study of rats at 5,000 mg/kgAnother lethal-dose study of rats produced increasing severity of hepatic degeneration in animals that died (doses of 4,700-36,000 mg/kg)No mortality or symptoms of systemic toxicity observed in dermal lethal-dose study of rats at doses up to 36,000 mg/kg[IUCLID] Causes ulceration or bleeding from the large intestine and fibrous hepatitis (cirrhosis, post necrotic scarring) in 2-year constant feeding studies of dogs[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See 2,2'-Methylenebis(6-t-butyl-4-ethylphenol).

用途

使用

Antioxidant.