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Dimethylsuccinat
FEMA 2396 · DIMETHYL BUTANEDIOATE · METHYL SUCCINATE · DBE-4 DIBASIC ESTER · Succinic acid dimethyl · Dimethyl 2,3-butanedioate · SUCCINIC ACID DIMETHYL ESTER · DBE-4 DIBASIC ESTER, 99% (DIMETHYL SUCCI NATE)
Identifikatoren & physikalische Daten
| CAS No. | 106-65-0 |
|---|---|
| Summenformel | C6H10O4 |
| Durchschnittliche Molmasse | 146,14 g/mol |
| Monoisotopische Masse | 146,0579088 g/mol |
| SMILES | COC(=O)CCC(=O)OC |
| InChIKey | MUXOBHXGJLMRAB-UHFFFAOYSA-N |
| PubChem CID | 7820 |
| ChEMBL | CHEMBL556489 |
| ChEBI | CHEBI:165393 |
| EC No. | 203-419-9 |
| DTXSID | DTXSID5025152 |
| Lokaler Name | Dimethylsuccinat |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 114 |
| Solvents | Solvents -> Esters (<C12) |
| Kosmetika | Cosmetic ingredients (Dimethyl Succinate) -> CIR (Cosmetic Ingredient Review)Emollient |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Dimethyl succinate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | Log Kow = 0.350.19 |
| Geruch | PLEASANT, ETHEREAL, WINEY ODOR |
| Geschmack | FRUITY, WINEY, & BURNING FLAVOR |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.117 (USCG, 1999) - Denser than waterwill sink1.1202 @ 18 °C/4 °C1.114-1.1181.1202 @ 18°C1.117 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Color/Form | COLORLESS LIQ @ ROOM TEMPSOLIDIFIES WHEN COLD |
| Löslichkeit | greater than or equal to 100 mg/mL at 73 °F (NTP, 1992)SOL IN 120 PARTS WATER, 35 PARTS ALCSlightly soluble in water, soluble in acetone, ethanol, very soluble in ethyl ether25000 mg/L @ 20 °C (exp)slightly soluble to soluble in waterslightly soluble in alcoholmiscible in oils1 mL in 1 mL 95% alcohol (in ethanol)75g/l8.5 g/L (20 ºC) |
| Schmelzpunkt | 16-19 °C (lit.) |
| Siedepunkt | 200 °C (lit.) |
| Dampfdruck | 0.3 mm Hg ( 20 °C) |
| Brechungsindex | n20/D 1.419(lit.) |
| FEMA | 2396 | DIMETHYL SUCCINATE |
| Flammpunkt | 185 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| Farbe | Clear |
| Geruch | Fruity |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 1.0-8.5%(V) |
| Merck | 14,8869 |
| JECFA Number | 616 |
| BRN | 956776 |
| Henry-Konstante | 3.0×101 mol/(m3Pa) at 25℃, Katrib et al. (2003) |
| Dielektrizitätskonstante | 5.1(20℃) |
| Stabilität | Stable. Combustible. Incompatible with oxidizing agents, acids, bases, reducing agents. |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING - EMOLLIENTSOLVENTFRAGRANCESKIN CONDITIONING |
| InChI | 1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3 |
| InChIKey | MUXOBHXGJLMRAB-UHFFFAOYSA-N |
| SMILES | COC(=O)CCC(=O)OC |
| LogP (Verteilungskoeffizient) | 0.33 at 40℃ |
| CAS Datenbank | 106-65-0(CAS DataBase Reference) |
| NIST chemische Informationen | Butanedioic acid, dimethyl ester(106-65-0) |
| EPA chemische Informationen | Dimethyl succinate (106-65-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 61.8% (730 of 1181) of all reports.WarningH319 (36.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 1181 reports by companies from 9 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanedioic acid, dimethyl esterButanedioic acid, 1,4-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanedioic acid, 1,4-dimethyl ester 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: 25-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/15043Dimethyl succinate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Butanedioic acid, dimethyl ester: Environment tier I assessment |
| DOT-Kennzeichnung | Combustible Liquid |
| Brandgefahren | This chemical is combustible. Vapor forms explosive mixtures with air. (NTP, 1992) |
| Gesundheitsgefahren | May be harmful by inhalation, ingestion or skin absorption. May cause irritation. (USCG, 1999) |
| Gefahrenübersicht | May cause irritation[MSDSonline] |
| FDA-Anforderungen | Dimethyl succinate is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient. |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
Anwendungen & Verwendung
Occurrence
Reported found in filbert nuts and starfruit.
Verwenden
Dimethyl succinate is used as a flavoring agent. It have wide range of industrial applications such as Functional fluids (open systems), Intermediates, Paint additives and coating additives, Pigments Solvents, Viscosity adjustors.
Herstellung & Synthese
synthetische
By direct esterification of the acid with the alcohol in benzene solution at the boil in the presence of concentrated H2SO4