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Dimethyl sebacate
DIMETHYL DECANEDIOATE · Dimethylsebaca · METHYL SEBACATE · SEBACIC ACID DIMETHYL ESTER · NSC 9415 · Dimethylsebacat · DIMETHYL SEBACATE · Dimethyl sebacate,98%
Identifikatoren & physikalische Daten
| CAS No. | 106-79-6 |
|---|---|
| Summenformel | C12H22O4 |
| Durchschnittliche Molmasse | 230,3 g/mol |
| Monoisotopische Masse | 230,15180918 g/mol |
| SMILES | COC(=O)CCCCCCCCC(=O)OC |
| InChIKey | ALOUNLDAKADEEB-UHFFFAOYSA-N |
| PubChem CID | 7829 |
| ChEMBL | CHEMBL3186083 |
| ChEBI | CHEBI:194205 |
| EC No. | 203-431-4 |
| DTXSID | DTXSID1026740 |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 11 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 179 |
| Physical Description | White solidmp = 25-28 deg C[Alfa Aesar MSDS] |
| Kovats Retention Index | 1611161216191631162016131614164516271646161616151621.416341650.516491647.616381644.4279.26221222202195 |
| Collision Cross Section | 159.71 Ų [M+Na]+ |
| Schmelzpunkt | 29-31 °C (lit.) |
| Siedepunkt | 158 °C/10 mmHg (lit.) |
| Dichte | 0.988 g/mL at 25 °C (lit.) |
| Dampfdruck | 0.08Pa at 25℃ |
| Brechungsindex | 1.4355 (estimate) |
| Flammpunkt | 293 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to lump to clear liquid |
| Farbe | White or Colorless to Light yellow |
| Löslichkeit | Insoluble in water. |
| BRN | 1785523 |
| Henry-Konstante | 1.8×101 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
| Stabilität | Stable. Incompatible with oxidizing agents, bases. Combustible. |
| InChI | 1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 |
| InChIKey | ALOUNLDAKADEEB-UHFFFAOYSA-N |
| SMILES | COC(=O)CCCCCCCCC(=O)OC |
| LogP (Verteilungskoeffizient) | 3.38 |
| CAS Datenbank | 106-79-6(CAS DataBase Reference) |
| NIST chemische Informationen | Decanedioic acid, dimethyl ester(106-79-6) |
| EPA chemische Informationen | Decanedioic acid, 1,10-dimethyl ester (106-79-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 89.4% (195 of 218) of all reports.DangerH318 (10.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H412 (10.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P264+P265, P273, P280, P305+P354+P338, P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 218 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 195 of 218 reports by companies.There are 3 notifications provided by 23 of 218 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. |
|---|---|
| Regulatorische Informationen | Chemical: Decanedioic acid, dimethyl esterStatus: Active Update: 24-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/14977Status: Active Update: 29-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6007Decanedioic acid, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| Gefahrenübersicht | Category members and supporting chemicals demonstrated effects including histopathological changes of the kidney and liver, changes in enzyme activities, lesions of heart, kidney, and liver in repeated-dose oral and dermal studiesDevelopmental toxicity at or below doses maternally toxicNo effects to gonadsNo evidence of mutagenicity[EPA ChAMP: Screening Level Hazard Characterization: Diesters] May cause serious eye injury[ECHA REACH Registrations] May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Eye Dam. 1 (10.1%)Aquatic Chronic 3 (10.1%) |
| Unerwünschte Wirkungen | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171310 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Aquatic Chronic 2Eye Dam. 1 |
Anwendungen & Verwendung
Verwenden
Polytetramethylene sebacate was prepared from dimethyl sebacate. Dimethyl sebacate was used in the biosynthesis of oligomeric sebacates as lubricant oils. Dimethyl sebacate was a convenient starting material for cyclization of N-Succinylglycine dimethyl ester.