基本情報
- CAS
111-17-1- 標準SMILES
O=C(O)CCSCCC(=O)O- InChIKey
ODJQKYXPKWQWNK-UHFFFAOYSA-N- 分子式
- C6H10O4S
- 平均分子量
- 178.21 g/mol
- 単同位体質量
- 178.0299798
概要
3,3'-Thiobispropanoic acid is a dicarboxylic acid.
名称と識別子
- 優先名称
- Thiodipropionic Acid
- IUPAC
- 3-(2-carboxyethylsulfanyl)propanoic acid
- 現地名
- 3,3'-チオジプロピオン酸
- 英語名
- 3,3'-Thiodipropionic acid
- 分子式
- C6H10O4S
- 分子量
- 178.21
名称と別名
3,3'-Thiodipropionic acid111-17-1THIODIPROPIONIC ACIDTyox ATDPAPropanoic acid, 3,3'-thiobis-Bis(2-carboxyethyl) sulfideThiodihydracrylic acid4-Thiaheptanedioic acidSulfide, bis(2-carboxyethyl)3,3'-Thiobis(propanoic acid)Thiahydracrylic acid
名称をさらに表示
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A3,3'-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3，3’チオジプロピオン酸3,3′-チオジプロピオン酸３カルボキシエチルメルカプトプロピオン酸3,3'-チオジプロピオン酸(β,β'-)3，3’-チオジプロピオン酸3,3'‐チオジプロピオン酸3,3′‐チオジプロピオン酸3,3′-チオビス(プロパン酸)3,3′-チオビスプロパン酸3,3′-チオビスプロピオン酸3-[(2-カルボキシエチル)スルファニル]プロパン酸3,3′-チオビス(プロピオン酸)3,3-THIODIPROPIONIC ACIDthiodipropionatetyoxa3.3'-ThiodiprothiodipropionicRARECHEM AL BO 0314LABOTEST-BB LT00254336
Propionic acid, 3,3'-thiodi-Diethyl sulfide 2,2'-dicarboxylic acidDTXSID80442003BBK323ED8DTXCID6024200NSC-8166Kyselina beta,beta'-thiodipropionovaNSC-65523
データベース識別子
- CAS
111-17-1- PubChem CID
- 8096
- DTXSID
DTXSID8044200- ChEMBL
CHEMBL1569439- ChEBI
CHEBI:165380- UNII
- 3BBK323ED8
- EC Number
- 203-841-3
- Nikkaji
- J38.156J
物性
構造計算による物性
- XLogP
- -0.1
- 極性表面積
- 99.9 Ų
- 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
実験および物理化学的性質
Chemical ClassesOther Classes -> Sulfur Compounds
CosmeticsCosmetic ingredients (Thiodipropionic Acid) -> CIR (Cosmetic Ingredient Review)
Food AdditivesANTIOXIDANT -> FDA Substance added to food
Color/FormNACREOUS LEAFLETS FROM HOT WATER
Solubility
FREELY SOL IN HOT WATER, ALC, ACETONE; 1 G DISSOLVES IN 26.9 ML WATER @ 26 °C
37.2 mg/mL at 26 °C
Melting Point
134 °C
134 °C
Vapor Pressure0.0000143 [mmHg]
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
Liquid; Dry Powder
Solid; [Merck Index] Lustrous pearlescent solid; [CHEMINFO] White powder with a stench; [Alfa Aesar MSDS]
Solid
Dissociation ConstantsK AT 25 °C: 7.8X10-5
物理化学的性質
- 融点
- 131 · 131-134 °C(lit.)
- 沸点
- 280.43 °C · 280.43°C (rough estimate)
- 比重(密度)
- 1.238 · 1.238 (estimate)
- 蒸気圧
- 0.004 Pa · 0.004Pa at 25℃
- 屈折率
- 1.55 · 1.5500 (estimate)
- 闪点
- 128 °C · 128 °C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 40 g/リットル · 40g/リットル
- 酸解離定数(Pka)
- 1 · pK1:4.085;pK2:5.075 (18°C)
- 外見
- 微結晶性粉末
- 色
- 白い
- 水溶解度
- 40 g/L · 40g/L(25℃)
- Merck
- 14 · 14,9332
- BRN
- 1210299 · 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
- 0.19 at · 0.19 at 25.1℃
- CAS データベース
- 111 · 111-17-1(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3,3'-Thiodipropionic acid(111-17-1)
- EPAの化学物質情報
- 3 · Propanoic acid, 3,3'-thiobis- (111-17-1)
化学的性質
化学的特性3,3'-Thiodipropionic acid is WHITE FINE CRYSTALLINE POWDER
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
Danger
H318 (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.
Danger
H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
危険有害性情報
Regulatory Information
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/11809
Thiodipropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Although approved as a food antioxidant, has limited commercial use due to problems with odor and flavor in edible fats; In 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
毒性情報
Toxicity Summary
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 ExcerptsWITH 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.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- UF7990000
- 毒性
- LD50 orally in Rabbit: 3000 mg/kg
- hs_code
- 29309070
- risk_code
- 36/37/38-36
- 化審法
- (2)-920
- hazard_code
- Xi
- safety_code
- 26-36-37/39-24/25
- Hazard Classifications
- Eye Irrit. 2
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 111-17-1(Hazardous Substances Data)
化学と産業
薬理情報
Absorption, Distribution and ExcretionTHIODIPROPIONIC ACID WHEN INJECTED INTO RABBITS IS RAPIDLY ELIMINATED UNCHANGED IN THE URINE (80% EXCRETED IN 2 HOURS) /PRC: LIKE DICARBOXYLIC ACIDS IN GENERAL/
Cellular LocationsCytoplasm
用途と製造
Uses
CIR ingredient: Thiodipropionic Acid
Used as an antioxidant for soap products, ethylene polymers, and edible fats and oils; Also used in plasticizers, lubricants, pharmaceuticals, and food packaging; [HSDB]
ANTIOXIDANT FOR SOAP PRODUCTS & POLYMERS OF ETHYLENE; IN PLASTICIZERS AND LUBRICANTS
PRESERVATIVE & ANTIOXIDANT FOR EDIBLE FATS & OILS; PHARMACEUTICALS; FOOD PACKAGING INGREDIENT
U.S. Production2023: <75,000 lb
Consumer UsesStabilizing agent
Industry UsesStabilizing agent
Methods of ManufacturingBRITISH PATENT 571,628 (1945 TO AM CYANAMID CO); GRESHAM, SHAVER, US PATENT 2,449,992 (1948 TO BF GOODRICH).
Household ProductsInformation on 2 consumer products that contain Thiodipropionic acid in the following categories is provided:
Use ClassificationFood Additives -> ANTIOXIDANT -> JECFA Functional Classes
General Manufacturing Information
Plastics Product Manufacturing
Propanoic acid, 3,3'-thiobis-: ACTIVE
OTHER ANTIOXIDANTS, WHICH ARE FOOD APPROVED BUT FIND LITTLE COMMERCIAL USE, INCLUDE THIODIPROPIONIC ACID ... THESE ANTIOXIDANTS ARE RELATIVELY INEFFECTIVE &, LIKE MANY SULFUR-CONTAINING COMPOUNDS, CAUSE ODOR & FLAVOR PROBLEMS IN EDIBLE FATS.
SEVERAL ANTIOXIDANTS /INCLUDING THIODIPROPIONIC ACID/ ARE CLEARED FOR USE IN FOOD PACKAGING BY PRIOR SANCTION. SUCH APPROVAL IS BASED ON THE STIPULATION THAT NO MORE THAN 50 PPM OF THE ANTIOXIDANT SHALL BECOME A PART OF THE PACKAGED FOOD.
USE IN FOODS RESTRICTED TO 0.02% OF FAT & OIL CONTENT, INCLUDING ESSENTIAL OILS.
応用分野
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.
調製方法
純化方法Crystallise the sulfide from water. [Beilstein 3 IV 735.]
上流・下流製品情報
下流製品
サプライヤー100 社
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
湖北日升昌新材料科技有限公司13396066230 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
常州琬瑶生物科技有限公司0519-89185693 15312551983 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
济南鲁欣化工科技有限公司0531-0531-82929600 18615510361 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
四川海诺威科技有限公司13708085536 13708085536 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
上海容立化学科技有限公司021-69992220 13701886816 · [email protected]
上海康拓化工有限公司021-69185552 13701777608 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
補足説明
定義本品は、次の化学式で表される含硫カルボン酸である。
定義3,3'-Thiodipropionic acid is a dicarboxylic acid.
関連反応
7 件
化合物ノート
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