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ペンタエリトリトール テトラベンゾアート

Pentaerythrityl Tetrabenzoate

HCID 20167
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
4196-86-5
標準SMILES
O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
InChIKey
MINJAOUGXYRTEI-UHFFFAOYSA-N
分子式
C33H28O8
平均分子量
552.6 g/mol
単同位体質量
552.17841785

概要

2,2-bis((benzoyloxy)methyl)dibenzoate-1,3-propanediol is a cream-colored solid. (NTP, 1992)

名称と識別子

優先名称
Pentaerythrityl Tetrabenzoate
IUPAC
[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate
現地名
ペンタエリトリトール テトラベンゾアート
英語名
Pentaerythritol tetrabenzoate
分子式
C33H28O8
分子量
552.57

名称と別名

Pentaerythritol tetrabenzoatePentaerythrityl TetrabenzoateUniplex 552CCRIS 59712,2-Bis((benzoyloxy)methyl)-1,3-propanediol dibenzoateDTXSID80246081,3-Propanediol, 2,2-bis((benzoyloxy)methyl)-, dibenzoateEINECS 224-079-8U7L44GIS4OPentaerythritol, tetrabenzoateNSC 166502BRN 3513249
名称をさらに表示
ペンタエリトリトール テトラベンゾアートペンタエリトリトールテトラベンゾアート二安息香酸2,2-ビス[(ベンゾイルオキシ)メチル]-1,3-プロパンジイル2,2-ビス(ヒドロキシメチル)-1,3-プロパンジオールテトラベンゾアート四安息香酸(メタンテトライル)テトラキスメチレンペンタエリスリトールテトラベンゾアートペンタエリスリトール芳香族-塩基酸(安息香酸,トルイル酸t-ブチル安息香酸)テトラエステル3-(ベンゾイルオキシ)-2,2-ビス[(ベンゾイルオキシ)メチル]プロピル ベンゾアートbenzoflexs-552Pentaerythritol tetrabenoatePentaerythriol TetrabenzoatePentaerythritolTetrabenzoate>PENTAERYTHRITOL TETRABENZOATE 97%PENTAERYTHRITOL TETRABENZOATE 98+%benzoicacid,tetraesterwithpentaerythritol2,2-BIS((BENZOYLOXY)METHYL)DIBENZOATEPROPANEDIOL

物性

構造計算による物性

XLogP
6.5
極性表面積
105 Ų
水素結合供与体数
0
水素結合受容体数
8
回転可能結合数
16
重原子数
41
形式電荷
0
複雑度
704

実験および物理化学的性質

CosmeticsCosmetic ingredients (Pentaerythrityl Tetrabenzoate) -> CIR (Cosmetic Ingredient Review)
Density1.2801 at 86 °F (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Melting Point207 to 212 °F (NTP, 1992)
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description · 2 件

2,2-bis((benzoyloxy)methyl)dibenzoate-1,3-propanediol is a cream-colored solid. (NTP, 1992)

Other Solid

物理化学的性質

融点
102 · 102-104 °C(lit.)
沸点
583.14 °C · 583.14°C (rough estimate)
比重(密度)
1.1594 · 1.1594 (rough estimate)
蒸気圧
0 Pa · 0Pa at 20℃
屈折率
1.6 · 1.6000 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
外見
solid

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 · 5 件

This chemical does not meet GHS hazard criteria for 0.4% (2 of 565) of reports.

Warning

H302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 565 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: 1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, dibenzoate

1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, 1,3-dibenzoate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, 1,3-dibenzoate 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: Pentaerythritol tetrabenzoate (EC: 224-079-8)

1,3-Propanediol, 2,2-bis(benzoyloxy)methyl-, dibenzoate: 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.

Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits acrid smoke and irritating fumes. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile · 1 件

An esterl. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

化学と産業

用途と製造

UsesCIR ingredient: Pentaerythrityl Tetrabenzoate
U.S. Production2023: <75,000 lb
Consumer UsesPlasticizer
Industry UsesPlasticizer
General Manufacturing Information · 2 件

Rubber Product Manufacturing

1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, 1,3-dibenzoate: ACTIVE

応用分野

使用Plasticizer

一般的な説明Cream-colored solid.

サプライヤー100 社

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関連反応

0 件
反応記録を作成

現在のフィルター条件では反応記録がありません。

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
2,2-Bis(hydroxymethyl)-1,3-propanediol tetrabenzoate
2,2-Bis((benzoyloxy)methyl)dibenzoate propanediolBENZOFLEX S 552NSC-166502DTXCID8046081,3-Propanediol, 2,2-bis((benzoyloxy)methyl)-, 1,3-dibenzoate1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, dibenzoateBIS((BENZOYLOXY)METHYL)-1,3-PROPANEDIOL DIBENZOATE, 2,2-2,2-BIS[(BENZOYLOXY)METHYL]-1,3-PROPANEDIOL DIBENZOATE

データベース識別子

CAS
4196-86-5
PubChem CID
20167
DTXSID
DTXSID8024608
ChEMBL
CHEMBL1533629
UNII
U7L44GIS4O
EC Number
224-079-8
Nikkaji
J53.723C
色
オフホワイト無地
臭い (Odor)
マイルドな臭い
水溶解度
10 μg/L · 10μg/L at 20℃
安定性
安定。可燃性。強力な酸化剤とは相容れない。
InChI
1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKey
MINJAOUGXYRTEI-UHFFFAOYSA-N
SMILES
O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3)c4ccccc4
LogP
6.2 at · 6.2 at 25℃
CAS データベース
4196 · 4196-86-5(CAS DataBase Reference)
EPAの化学物質情報
2 · 2,2-Bis((benzoyloxy)methyl)-1,3-propanediol dibenzoate (4196-86-5)

化学的性質

化学的特性cream-coloured powder

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (99.6%)

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

毒性情報

Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org

安全データ

wgk
3
tsca
TSCA listed
rtecs
RZ2605000
毒性
LD50 orl-rat: 10 g/kg NPIRI* 2,83,75
risk_code
22
化審法
(3)-1274
hazard_code
Xn
Hazard Classifications
Acute Tox. 4 Oral
ストレージクラス
11 - Combustible Solids
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