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Sucroseoctaacetat
Soa · FEMA 3038 · SUCROSE OCTACETATE · Octa D · aacetate · 204-772-1 · bitter taste · OCTAACETYLSUCROSE
Identifikatoren & physikalische Daten
| CAS No. | 126-14-7 |
|---|---|
| Summenformel | C28H38O19 |
| Durchschnittliche Molmasse | 678,6 g/mol |
| Monoisotopische Masse | 678,20072898 g/mol |
| SMILES | CC(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
| InChIKey | ZIJKGAXBCRWEOL-SAXBRCJISA-N |
| PubChem CID | 31340 |
| ChEMBL | CHEMBL2105790 |
| ChEBI | CHEBI:180783 |
| EC No. | 204-772-1 |
| DTXSID | DTXSID3042423 |
| Lokaler Name | Sucroseoctaacetat |
Chemische & physikalische Eigenschaften
| XLogP | -0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 238 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 19 |
| Frei drehbare Bindungen | 21 |
| Schwere Atome | 47 |
| Formalladung | 0 |
| Komplexität | 1.210 |
| Stoffklassen | Biological Agents -> Disaccharides |
| Kosmetika | Cosmetic ingredients (Sucrose Octaacetate) -> CIR (Cosmetic Ingredient Review)Denaturant |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Hygroscopic solid[Merck Index] Beige hygroscopic powder[Sigma-Aldrich MSDS] |
| Collision Cross Section | 238.1 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID3042423] |
| Schmelzpunkt | 82-85 °C(lit.) |
| Siedepunkt | 260 °C(lit.) |
| Dichte | 1.28 |
| FEMA | 3038 | SUCROSE OCTAACETATE |
| Brechungsindex | 60 ° (C=2, EtOH) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)SLIGHTLY SOLUBLE |
| Aggregatzustand | Powder |
| Farbe | White to creamy white |
| Geruch | odorless |
| Geruchsart | odorless |
| Merck | 14,8881 |
| BRN | 79290 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | DENATURANTFRAGRANCE |
| InChIKey | ZIJKGAXBCRWEOL-SAXBRCJISA-N |
| SMILES | CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
| LogP (Verteilungskoeffizient) | 3.19 |
| CAS Datenbank | 126-14-7(CAS DataBase Reference) |
| NIST chemische Informationen | Sucrose, octaacetate(126-14-7) |
| EPA chemische Informationen | Sucrose octaacetate (126-14-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (117 of 117) of all reports.Not ClassifiedAggregated GHS information provided per 117 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: .alpha.-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-.beta.-D-fructofuranosyl, tetraacetateCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)REACH registered substance: Sucrose octaacetate (EC: 204-772-1)Sucrose octaacetate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - .alpha.-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-.beta.-D-fructofuranosyl, tetraacetate: Human health tier I assessment |
| Gefahrenübersicht | A mild skin irritant[RTECS] Safe when used as a flavoring agent in food[EFSA] A mild skin irritant[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Not Classified |
| Toxizitätsübersicht | Safe 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 |
| F | 3 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29400090 |
| RTECS-Nr. | WN6620000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orally in Rabbit: 5000 mg/kg LD50 dermal Rabbit 5000 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) |
Anwendungen & Verwendung
Verwenden
Octa-O-acetyl D-(+)-Surcose was used in studies involving human bitter taste receptor hTAS2R46.
Herstellung & Synthese
synthetische
May be prepared by heating sucrose, acetamide and sodium acetate; or by acetylation of sucrose using acetic anhydride, zinc chloride and acetic acid.