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(Z)-3,7-Dimethylocta-2,6-dienal
2,6-Octadienal, 3,7-dimethyl-, (Z)- · (Z)-3,7-Dimethyl-2,6-octadienal · BETA-CITRAL · CITRALPQEXTRA · (Z)-3,7-Dimethyl-2,6-octenal · (Z)-Neral · (2Z)-3,7-Dimethyl-2,6-octadienal · neral,3,7-dimethyl-(Z)-2,6-octadienal
Identifikatoren & physikalische Daten
| CAS No. | 106-26-3 |
|---|---|
| Summenformel | C10H16O |
| Durchschnittliche Molmasse | 152,23 g/mol |
| Monoisotopische Masse | 152,12011513 g/mol |
| SMILES | CC(C)=CCC/C(C)=C\C=O |
| InChIKey | WTEVQBCEXWBHNA-YFHOEESVSA-N |
| PubChem CID | 643779 |
| ChEMBL | CHEMBL6120612 |
| ChEBI | CHEBI:29020 |
| EC No. | 203-379-2 |
| DTXSID | DTXSID60881216 |
| Lokaler Name | (Z)-3,7-Dimethylocta-2,6-dienal |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 171 |
| Lipide | Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102] |
| Kosmetika | Cosmetics ingredient -> BaseFlavorFragranceMoisturizing/HumectantOther (Specify) |
| SpringerMaterials Properties | Optical coefficient |
| Duftstoffe | Fragrance Ingredient (Neral) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 3.170 |
| Aromastoffe | EU Flavoring substances |
| Siedepunkt | 228.00 °C. @ 760.00 mm Hgbp2.6 91-92° |
| Physical Description | LiquidSolid |
| Dichte | d420 0.8860 |
| Dampfdruck | 5.956Pa at 20℃ |
| Brechungsindex | nD20 1.4869 |
| FEMA | 2303 | CITRAL |
| Geruch | at 100.00 %. sweet citral lemon peel |
| Geruchsart | citrus |
| Löslichkeit | 289mg/L(25 ºC) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMINGFRAGRANCE |
| LogP (Verteilungskoeffizient) | 2.76 at 25℃ |
| EPA chemische Informationen | 2,6-Octadienal, 3,7-dimethyl-, (2Z)- (106-26-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 294 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H315: Causes skin irritation [Warning Skin corrosion/irritation] |
|---|---|
| Regulatorische Informationen | Chemical: 2,6-Octadienal, 3,7-dimethyl-, (Z)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2,6-Octadienal, 3,7-dimethyl-, (2Z)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,6-Octadienal, 3,7-dimethyl-, (2Z)- 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: 11-05-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/63292,6-Octadienal, 3,7-dimethyl-, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Citral and related compounds: Human health tier II assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Skin irritation - category 2 |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1760 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
In the synthesis of vitamin A, ionone and methylionone. As a flavor and in perfumery for its citrus effect.