HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-tert-Butyl-3-methoxy-2,6-dinitrotoluol
Ambrottolide · Musk amberette · 4-TERT-BUTYL-3-METHOXY-2,6-DINITROTOLUENE · kuizisex · ambermust · Amber musk · ambrettemusk · Griselimycine
Identifikatoren & physikalische Daten
| CAS No. | 73507-41-2 |
|---|---|
| Summenformel | C12H16N2O5 |
| Durchschnittliche Molmasse | 268,27 g/mol |
| Monoisotopische Masse | 268,10592161 g/mol |
| SMILES | COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-] |
| InChIKey | SUAUILGSCPYJCS-UHFFFAOYSA-N |
| PubChem CID | 6753 |
| ChEMBL | CHEMBL1373568 |
| ChEBI | CHEBI:82495 |
| EC No. | 201-493-7 |
| DTXSID | DTXSID7025689 |
| Lokaler Name | 4-tert-Butyl-3-methoxy-2,6-dinitrotoluol |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 101 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 355 |
| Stoffklassen | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance substance (Musk ambrette) -> IFRA amendment 40 |
| LogP (Verteilungskoeffizient) | log Kow = 4.0 |
| Geruch | ... Sweet, heavy floral-musky odor |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Color/Form | Pale yellow leaves from alcohol |
| Löslichkeit | Insoluble (NTP, 1992)Slightly soluble in ethanolsoluble in ethyl ether, chloroformIn water, 0.79 mg/L at temp. unspecifiedChloroform (Slightly), Methanol (Slightly) |
| Siedepunkt | 275 °F at 16 mmHg (NTP, 1992)185 °C at 16 mm Hg185 °C / 16mmHg |
| Decomposition | When heated to decomposition it emits toxic fumes of NOx. |
| Schmelzpunkt | 183 to 187 °F (NTP, 1992)85 °C84-86°C |
| Dampfdruck | 0.0000131 [mmHg] |
| Dichte | 1.2529 (rough estimate) |
| Brechungsindex | 1.5460 (estimate) |
| Lagerbedingungen | -20°C Freezer, Under inert atmosphere |
| Aggregatzustand | Solid |
| Farbe | Pale Yellow to Pale Green |
| Geruch | at 10.00 % in benzyl benzoate. musty sweet ambrette seed |
| Geruchsart | musk |
| Henry-Konstante | 1.4×101 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChIKey | SUAUILGSCPYJCS-UHFFFAOYSA-N |
| LogP (Verteilungskoeffizient) | 4.039 (est) |
| CAS Datenbank | 83-66-9(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Methyl-4-t-butyl-3-methoxy-2,6-dinitrobenzene(83-66-9) |
| EPA chemische Informationen | Musk ambrette (83-66-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 136 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.DangerH302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-: Human health tier II assessment |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | The flash point of this chemical has not been determined, but it is probably combustible. (NTP, 1992) |
| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin and eyes. |
| Gefahrenübersicht | A moderate skin irritantCauses spinal cord demyelination and changes in testicular weight in 90-day dermal studies of ratsCauses muscle weakness, weight loss, brain and spinal cord demyelination in repeated-dose oral studies of rats[RTECS] Widely used fragrance implicated in contact photosensitivity. [ChemIDplus] Positive photopatch test results and photoallergic contact dermatitis have been reported[HSDB] Evidence of photosensitivity, neurotoxicity, and penetration through human skin with slow excretionNo skin sensitization observed in maximization study of 25 volunteers[EC: SCCNFP] A skin and moderate eye irritantToxic by ingestion[Alfa Aesar MSDS] |
| Reaktive Gruppe | Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic |
Anwendungen & Verwendung
Verwenden
Musk Ambrette is an artificial human musk used in cosmetics as well as in the treatments of wastewaters.
Herstellung & Synthese
synthetische
Musk Ambrette is produced from meta-Cresolmethylether with iso-Butylchloride (or iso-Butylene) followed by Nitration of the ether.