4-(1-Methylethyl)benzaldehyd
CUMINIC ALDEHYDE · 4-ISOPROPYLBENZALDEHYDE · OIL · Benzaldehyde, 4-(1-methylethyl)- · CUMINAL · CUMALDEHYDE · 4-(1-methylethyl)-Benzaldehyde · FEMA 2341
Identifikatoren & physikalische Daten
| CAS No. | 122-03-2 |
|---|---|
| Summenformel | C10H12O |
| Durchschnittliche Molmasse | 148,2 g/mol |
| Monoisotopische Masse | 148,088815 g/mol |
| SMILES | CC(C)c1ccc(C=O)cc1 |
| InChIKey | WTWBUQJHJGUZCY-UHFFFAOYSA-N |
| PubChem CID | 326 |
| ChEMBL | CHEMBL161577 |
| ChEBI | CHEBI:28671 |
| EC No. | 204-516-9 |
| DTXSID | DTXSID9021974 |
| Lokaler Name | 4-(1-Methylethyl)benzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 121 |
| Schmelzpunkt | 97 °C |
| Siedepunkt | 235-236 °C(lit.) |
| Dichte | 0.977 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.529(lit.) |
| FEMA | 2341 | CUMINALDEHYDE |
| Flammpunkt | 200 °F |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | ethanol: soluble1mL/4ML, clear, colorless (70%)insoluble |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| Geruch | at 10.00 % in dipropylene glycol. spicy cumin green herbal |
| Geruchsart | spicy |
| Biologische Quelle | synthetic |
| Merck | 14,2621 |
| JECFA Number | 868 |
| BRN | 636547 |
| Dielektrizitätskonstante | 11.0(15℃) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 |
| InChIKey | WTWBUQJHJGUZCY-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1ccc(cc1)C(C)C |
| LogP (Verteilungskoeffizient) | 3.17 |
| CAS Datenbank | 122-03-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzaldehyde, 4-(1-methylethyl)-(122-03-2) |
| EPA chemische Informationen | Cuminaldehyde (122-03-2) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 2 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29122900 |
| RTECS-Nr. | CU7000000 |
| R-Sätze (R) | 22-36/37/38 |
| Toxizität | LD50 orally in rats: 1390 mg/kg (Jenner) |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Occurrence
Reported in a large number of essential oils, cumin, Acacia farnesiana, cinnamon, bitter orange, Mexican lime, Eucalyptus globulus, rue, boldus, Artemisia hausiliensis and others. Also reported in lemon and mandarin peel oil, cinnamon bark, anise, clove bud, cumin seed, turmeric, parsley, calabash nutmeg (Monodora myristica Dunal), angelica root, thyme, beef, brandy, grape and mastic gum fruit oil.
Verwenden
Cuminaldehyde is a flavoring agent that is a liquid, colorless to yellow in appearance, with a strong pungent odor resembling cumin oil. It is insoluble in water and soluble in alcohol and ether. It is obtained from cumin oil. It is also termed p-, cumaldehyde, and cuminal.
Herstellung & Synthese
synthetische
From p-isopropylbenzyl chloride and hexamethylenetetramine (Arctander, 1969).