基本情報
- CAS
65140-91-2- 標準SMILES
CCOP(=O)([O-])Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOP(=O)([O-])Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Ca+2]- InChIKey
SJEZDMHBMZPMME-UHFFFAOYSA-L- 分子式
- C34H56CaO8P2
- 平均分子量
- 694.8 g/mol
- 単同位体質量
- 694.3076336
名称と識別子
- 優先名称
- Calcium bis(ethyl 3,5-di-tert-butyl-4-hydroxybenzylphosphonate)
- IUPAC
- calcium bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate)
- 現地名
- カルシウムビス[3,5-ジ(tert-ブチル)-4-ヒドロキシベンジル(エトキシ)ホスフィナート]
- 英語名
- Calcium bis[monoethyl(3,5-di-tert-butyl-4-hydroxylbenzyl)phosphonate]
- 分子式
- C17H31CaO4P
- 分子量
- 370.48
名称と別名
calcium bis(ethyl 3,5-di-tert-butyl-4-hydroxybenzylphosphonate)EINECS 265-512-09BO934602WEthyl 3,5-di-tert-butyl-4-hydroxybenzylphosphonate, calcium saltDTXSID9044249EC 265-512-0Phosphonic acid, ((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)-, monoethyl ester, calcium salt (2:1)Phosphonic acid, P-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)-, monoethyl ester, calcium salt (2:1)calcium (3,5-di-tert-butyl-4-hydroxybenzyl monoethyl phosphonate)calcium bis(monoethyl(3,5-di-tert-butyl-4-hydroxybenzyl)phosphonate)Phosphonic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester, calcium salt (2:1)Calcium diethyl bis(((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)phosphonate)
名称をさらに表示
イルガノックス1425WLビス[エトキシ[4-ヒドロキシ-3,5-ビス(tert-ブチル)ベンジル]ホスフィン酸]カルシウムイルガノックス1425カルシウムビス[3,5-ジ(tert-ブチル)-4-ヒドロキシベンジル(エトキシ)ホスフィナート]3，5-ジ-tert-ブチル-4-ヒドロキシベンジルホスホン酸モノエチルエステルのカルシウム塩
物性
構造計算による物性
- 極性表面積
- 139 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 8
- 回転可能結合数
- 12
- 重原子数
- 45
- 形式電荷
- 0
- 複雑度
- 376
実験および物理化学的性質
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionOther Solid; Dry Powder; CBI
物理化学的性質
- 比重(密度)
- 1.21 · 1.21[at 20℃]
- 水溶解度
- 2.4 g/L · 2.4g/L at 20℃
- InChI
- InChI=1S/C17H29O4P.Ca.2H/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;;;/h9-10,18H,8,11H2,1-7H3,(H,19,20);;;
- InChIKey
- RYAZZVCANHQMQT-UHFFFAOYSA-N
- SMILES
- C(C1C=C(C(C)(C)C)C(O)=C(C(C)(C)C)C=1)P(O)(=O)OCC.[Ca]
- LogP
- -0.1 at · -0.1 at 23℃
- CAS データベース
- 65140 · 65140-91-2(CAS DataBase Reference)
- EPAの化学物質情報
- 3 · Phosphonic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester, calcium salt (2:1) (65140-91-2)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 7.1% (13 of 184) of reports.
Warning
H335 (92.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P271, P304+P340, P319, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 184 reports by companies from 6 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Phosphonic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester, calcium salt (2:1)
Hazard Traits - Bioaccumulation; Environmental Persistence
Phosphonic acid, P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester, calcium salt (2:1) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphonic acid, P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester, calcium salt (2:1) 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)
REACH registered substance: Calcium diethyl bis[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate] (EC: 265-512-0)
Phosphonic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxyphenylmethyl-, monoethyl ester, calcium salt (2:1): Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Phosphonic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester, calcium salt (2:1): Human health tier I assessment
Hazard Classes and CategoriesSTOT SE 3 (92.4%)
安全データ
- tsca
化学と産業
用途と製造
U.S. Production2023: 100,000 - <250,000 lb
Consumer UsesOther
Industry UsesStabilizing agent
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Phosphonic acid, P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester, calcium salt (2:1): ACTIVE
応用分野
使用Calcium bis(ethyl 3,5-di-tert-butyl-4-hydroxybenzylphosphonate) is a versatile structural unit used as a reagent in organic synthesis. It is a useful scaffold for the preparation of complex compounds and fine chemicals. It is important in the synthesis of the antioxidant 1425 and in the preparation of thermoplastic polymer compositions.
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