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Undecanal
ALDEHYDE C-11 · ALDEHYDE C-11 UNDECYLIC · 1-UNDECANAL · FEMA 3092 · HENDECANAL · n-Undecanal · Hendecanaldehyde · Undecanylaldehyde
Identifikatoren & physikalische Daten
| CAS No. | 112-44-7 |
|---|---|
| Summenformel | C11H22O |
| Durchschnittliche Molmasse | 170,29 g/mol |
| Monoisotopische Masse | 170,16706532 g/mol |
| SMILES | CCCCCCCCCCC=O |
| InChIKey | KMPQYAYAQWNLME-UHFFFAOYSA-N |
| PubChem CID | 8186 |
| ChEMBL | CHEMBL1236576 |
| ChEBI | CHEBI:46202 |
| EC No. | 203-972-6 |
| DTXSID | DTXSID4021688 |
Chemische & physikalische Eigenschaften
| XLogP | 4,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 9 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 89 |
| Stoffklassen | Other Classes -> Aldehydes |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Fatty Acyls [FA] -> Fatty aldehydes [FA06] |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Undecanal) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.825-0.8320.825 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | soluble in most fixed oils, propylene glycolinsoluble in glycerol, water1 ml in 5 ml of 70% alcohol (in ethanol)Soluble in dipropylene glycol, fixed oils, propylene glycol and water (14.27 mg/L at 25°C) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Siedepunkt | 109.00 to 115.00 °C. @ 5.00 mm Hg223 °C109-115 °C/5 mmHg (lit.) |
| Schmelzpunkt | -4 °C-2 °C (lit.) |
| Dampfdichte | 5.94 (vs air) |
| Dampfdruck | 38Pa at 20℃ |
| FEMA | 3092 | UNDECANAL |
| Brechungsindex | n20/D 1.4322(lit.) |
| Flammpunkt | 205 °F |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Farbe | Colorless to Light yellow |
| Geruch | at 1.00 % in dipropylene glycol. waxy soapy floral aldehydic citrus green fatty fresh laundry |
| Geruchsart | aldehydic |
| Explosionsgrenze | 0.7%(V) |
| Biologische Quelle | synthetic |
| JECFA Number | 107 |
| BRN | 1753213 |
| Henry-Konstante | 7.0×10-3 mol/(m3Pa) at 25℃, Yaws (2003) |
| Dielektrizitätskonstante | 2.0(20℃) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3 |
| InChIKey | KMPQYAYAQWNLME-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCC=O |
| LogP (Verteilungskoeffizient) | 4.8 at 20℃ |
| CAS Datenbank | 112-44-7(CAS DataBase Reference) |
| NIST chemische Informationen | Undecanal(112-44-7) |
| EPA chemische Informationen | Undecanal (112-44-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (84%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1877 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: UndecanalUndecanal is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Undecanal 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: 22-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10847Undecanal: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A mild skin irritant[RTECS] n-Alkyl Aldehydes: Category members and supporting chemicals demonstrate skin and eye irritationNo evidence of skin sensitizationLow acute toxicity by dermal and oral exposureModerate acute inhalation toxicityModerate to high toxicity by repeated inhalation exposuresModerate toxicity by repeated-dose oral administrationLow hazards for reproductive and developmental toxicity[EPA ChAMP: Hazard Characterization] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (84%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2912.19.5000 |
| RTECS-Nr. | YQ1500000 |
| R-Sätze (R) | 36/37/38-38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Skin Irrit. 2 |
Anwendungen & Verwendung
Occurrence
Reported found in essential oils of citrus peels, lemon, caviar, cooked beef, chicken, lamb, pork, coriander leaf, cucumber, fish, grapefruit juice, apple, orange juice, bilberry, cranberry, raspberry, blackberry, carrot, celery, baked potato, Gruyere cheese, Russian cheese, butter, milk, fatty fish, hop oil, beer, cognac, tea, peanut oil, pecan, starfruit, coriander seed, rice, calamus, buckwheat, red sage, loganberry and maté.
Verwenden
Undecanal is a flavoring agent that is a liquid, colorless or pale yellow, with a sweet odor. it is soluble in most fixed oils, mineral oil, and propylene glycol; insoluble in glycerin. it is obtained by chemical synthesis. it is also termed aldehyde c-11 undecyclic and n-undecyl aldehyde.
Herstellung & Synthese
synthetische
Usually prepared by oxidation of the corresponding alcohol or reduction of the corresponding acid.