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3,3'-チオジプロピオン酸
3,3'-チオジプロピオン酸 · 3,3'-チオビス(プロピオン酸) · チオジプロピオン酸 · 3-[(2-カルボキシエチル)チオ]プロピオン酸 · チオックスA · 3,3'-チオビスプロピオン酸 · 3,3'-チオビス(プロパン酸) · 3,3'-チオビスプロパン酸
識別子と物理属性
| CAS No. | 111-17-1 |
|---|---|
| 分子式 | C6H10O4S |
| 平均分子量 | 178.21 g/mol |
| 単同位体質量 | 178.0299798 g/mol |
| SMILES | O=C(O)CCSCCC(=O)O |
| InChIKey | ODJQKYXPKWQWNK-UHFFFAOYSA-N |
| PubChem CID | 8096 |
| ChEMBL | CHEMBL1569439 |
| ChEBI | CHEBI:165380 |
| EC No. | 203-841-3 |
| DTXSID | DTXSID8044200 |
| 現地名 | 3,3'-チオジプロピオン酸 |
化学・物理的性質
| XLogP | -0.1 |
|---|---|
| 極性表面積 | 99.9 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 6 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 130 |
| 物質分類 | Other Classes -> Sulfur Compounds |
| 化粧品 | Cosmetic ingredients (Thiodipropionic Acid) -> CIR (Cosmetic Ingredient Review) |
| 食品添加物 | ANTIOXIDANT -> FDA Substance added to food |
| Color/Form | NACREOUS LEAFLETS FROM HOT WATER |
| 溶解度 | FREELY SOL IN HOT WATER, ALC, ACETONE1 G DISSOLVES IN 26.9 ML WATER @ 26 °C37.2 mg/mL at 26 °C40g/リットル40g/L(25℃) |
| 融点 | 134 °C131-134 °C(lit.) |
| 蒸気圧 | 0.0000143 [mmHg]0.004Pa at 25℃ |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | LiquidDry PowderSolid[Merck Index] Lustrous pearlescent solid[CHEMINFO] White powder with a stench[Alfa Aesar MSDS] |
| Dissociation Constants | K AT 25 °C: 7.8X10-5 |
| 沸点 | 280.43°C (rough estimate) |
| 密度 | 1.238 (estimate) |
| 屈折率 | 1.5500 (estimate) |
| 引火点 | 128 °C |
| 貯蔵条件 | Store below +30°C. |
| pKa（酸解離定数） | pK1:4.085pK2:5.075 (18°C) |
| 外観・状態 | 微結晶性粉末 |
| 色 | 白い |
| Merck | 14,9332 |
| BRN | 1210299 |
| 化粧品成分の機能 | スキンコンディショニング |
| InChI | 1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10) |
| InChIKey | ODJQKYXPKWQWNK-UHFFFAOYSA-N |
| SMILES | OC(=O)CCSCCC(O)=O |
| LogP（分配係数） | 0.19 at 25.1℃ |
| CAS データベース | 111-17-1(CAS DataBase Reference) |
| NISTの化学物質情報 | 3,3'-Thiodipropionic acid(111-17-1) |
| EPAの化学物質情報 | Propanoic acid, 3,3'-thiobis- (111-17-1) |
化学的特性
3,3'-Thiodipropionic acid is WHITE FINE CRYSTALLINE POWDER
安全性と法規制
| GHS 分類 | DangerH318 (69.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 165 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
|---|---|
| 規制情報 | Chemical: Propanoic acid, 3,3'-thiobis-Propanoic acid, 3,3'-thiobis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 3,3'-thiobis- 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: 18-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11809Thiodipropionic acid: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | Although approved as a food antioxidant, has limited commercial use due to problems with odor and flavor in edible fatsIn intravenous lethal-dose studies of dogs, causes drop in blood pressure, respiratory difficulties, and cardiac collapse prior to death[HSDB] A mild skin and moderate eye irritant[RTECS] An eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Eye Dam. 1 (69.1%)Skin corrosion/irritation - Category 1 |
| 毒性の概要 | The CIR Expert Panel concludes that Dilauryl Thiodipropionate, Thiodipropionic Acid, Dicetyl Thiodipropionate, Dimyristyl Thiodipropionate, Distearyl Thiodipropionate, and Ditridecyl Thiodipropionate are safe as cosmetic ingredients in the practices of use and concentration given in this safety assessment when formulated to be non-irritating.Safe for use in cosmetics, with qualifications |
| Non-Human Toxicity Excerpts | WITH DOGS INTRAVENOUS INJECTIONS OF THIODIPROPIONIC ACID OVER 1 G/KG CAUSE DEATH, WHICH IS PRECEDED BY A DROP IN BLOOD PRESSURE, RESPIRATORY DIFFICULTIES, & CARDIAC COLLAPSE. |
用途
用途
主たる用途は抗酸化剤?可塑剤である。
使用
3,3'-Thiodipropionic acid is used as an antioxidant for fats and other foodstuffs.
製法・合成法
純化方法
Crystallise the sulfide from water. [Beilstein 3 IV 735.]