HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
8,8-Dimethoxy-2,6-dimethyloctan-2-ol
FEMA 2585 · SKL1163 · Nsc76412 · hydroxycitronellaldma · laurinedimethylacetal · Hydroxycitronellal dma · Laurine dimethyl acetal · HYDRCITRONELLAL DIMETHYL ACETAL
Identifikatoren & physikalische Daten
| CAS No. | 141-92-4 |
|---|---|
| Summenformel | C12H26O3 |
| Durchschnittliche Molmasse | 218,33 g/mol |
| Monoisotopische Masse | 218,18819469 g/mol |
| SMILES | COC(CC(C)CCCC(C)(C)O)OC |
| InChIKey | QCJVKUULZGKQDG-UHFFFAOYSA-N |
| PubChem CID | 8863 |
| ChEMBL | CHEMBL3184842 |
| ChEBI | CHEBI:172458 |
| EC No. | 205-510-9 |
| DTXSID | DTXSID4047547 |
| Lokaler Name | 8,8-Dimethoxy-2,6-dimethyloctan-2-ol |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 38,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 153 |
| Duftstoffe | Fragrance Ingredient (Hydroxycitronellal dimethyl acetal) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.925-0.9300.928 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in water and glycerolslightly soluble in alcoholsoluble in oils1 ml in 2 ml 50% alcohol (in ethanol)Almost insoluble in water, insoluble in Glycerin, poorly soluble in Propylene glycol, soluble in akohol and oils. |
| Siedepunkt | 252.00 °C. @ 760.00 mm Hg252 °C252 °C(lit.) |
| Brechungsindex | 1.441-1.444n20/D 1.442(lit.) |
| Physical Description | colourless, slightly oily liquid with delicate green floral taste and floral odour |
| FEMA | 2585 | HYDROXYCITRONELLAL DIMETHYL ACETAL |
| Flammpunkt | >230 °F |
| pKa (Säurekonstante) | 15.32±0.29(Predicted) |
| Aggregatzustand | slightly oily liquid |
| Farbe | Colorless |
| Wichte | 0.93 |
| Geruch | at 100.00 %. lily rose acetate waxy green |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 612 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3 |
| InChIKey | QCJVKUULZGKQDG-UHFFFAOYSA-N |
| SMILES | COC(CC(C)CCCC(C)(C)O)OC |
| LogP (Verteilungskoeffizient) | 1.78 |
| NIST chemische Informationen | 2-Octanol, 8,8-dimethoxy-2,6-dimethyl-(141-92-4) |
| EPA chemische Informationen | 2-Octanol, 8,8-dimethoxy-2,6-dimethyl- (141-92-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 97.5% (1549 of 1589) of all reports.Not ClassifiedAggregated GHS information provided per 1589 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Octanol, 8,8-dimethoxy-2,6-dimethyl-2-Octanol, 8,8-dimethoxy-2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| Toxizitätsübersicht | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of hydroxycitronellal dimethyl acetal as described in this fragrance ingredient safety assessment. Data from read-across analog hydroxycitronellal diethyl acetal (CAS # 7779-94-4) show that hydroxycitronellal dimethyl acetal is not expected to be genotoxic. The repeated dose, reproductive, and local respiratory toxicity endpoints were evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure is below the TTC (0.03 mg/kg/day, 0.03 mg/kg/day, and 1.4 mg/day, respectively). Data show that there are no safety concerns for skin sensitization under the current declared levels of use. It is not expected to be photoirritating/photoallergenic based on an evaluation of the ultraviolet/visible (UV/Vis) spectra. |
| Environmental Fate/Exposure Summary | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of hydroxycitronellal dimethyl acetal as described in this fragrance ingredient safety assessment. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) as per the International Fragrance Association (IFRA) Environmental Standards, and its risk quotients (RQs), based on its current volume of use (VoU) in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1. |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| RTECS-Nr. | RG7900000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Shelanski, 1973). |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
Hydroxycitronellal dimethyl acetal has a light, green, flowery odor similar to hydroxycitronellal. This substance is usually prepared from hydroxycitronellal and methyl alcohol in the presence of a catalyst.
Occurrence
Reported found in kumquat peel oil
Verwenden
Flavoring agent in foods, perfumery.
Herstellung & Synthese
synthetische
Usually prepared from hydroxycitronellal and methyl alcohol in the presence of a catalyst.