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3-(4-tert-Butylphenyl)propionaldehyd
p-tert-butyldihydrocinnamaldehyde · Benzenepropanal, 4-(1,1-dimethylethyl)- · 3-(4-TERT-BUTYLPHENYL)PROPANAL · 4-(1,1-dimethylethyl)benzenepropanal · 3-(4-tert-Butylphenyl)propionaldehyd · BOURGEONAL · Brn 2439407 · Boesenbergial
Identifikatoren & physikalische Daten
| CAS No. | 18127-01-0 |
|---|---|
| Summenformel | C13H18O |
| Durchschnittliche Molmasse | 190,28 g/mol |
| Monoisotopische Masse | 190,1357652 g/mol |
| SMILES | CC(C)(C)c1ccc(CCC=O)cc1 |
| InChIKey | FZJUFJKVIYFBSY-UHFFFAOYSA-N |
| PubChem CID | 64832 |
| ChEMBL | CHEMBL3183621 |
| EC No. | 242-016-2 |
| DTXSID | DTXSID6044808 |
| Lokaler Name | 3-(4-tert-Butylphenyl)propionaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 170 |
| Duftstoffe | Fragrance Ingredient (p-tert-Butyldihydrocinnamaldehyde) -> IFRA transparency List |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | Liquid |
| Collision Cross Section | 93.4 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID6044808] |
| Siedepunkt | 265.8°C (rough estimate) |
| Dichte | 0.959 |
| Dampfdruck | 0.2Pa at 20℃ |
| Brechungsindex | 1.5100 |
| Lagerbedingungen | Refrigerator, Under Inert Atmosphere |
| Löslichkeit | Chloroform, DMSO, Ethyl Acetate132mg/L at 20℃ |
| Aggregatzustand | Colorless oil. |
| Farbe | Colourless |
| Geruch | at 10.00 % in dipropylene glycol. fresh watery floral cyclamen sweet |
| Geruchsart | floral |
| Henry-Konstante | 1.1×100 mol/(m3Pa) at 25℃, Dupeux et al. (2022) |
| Stabilität | Air Sensitive |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3 |
| InChIKey | FZJUFJKVIYFBSY-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1ccc(CCC=O)cc1 |
| LogP (Verteilungskoeffizient) | 3.2 |
| CAS Datenbank | 18127-01-0 |
| EPA chemische Informationen | Benzenepropanal, 4-(1,1-dimethylethyl)- (18127-01-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.2% (3 of 1613) of reports.DangerH301 (19.2%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P260, P261, P264, P270, P272, P273, P280, P301+P316, P302+P352, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1613 reports by companies from 35 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenepropanal, 4-(1,1-dimethylethyl)-Benzenepropanal, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanal, 4-(1,1-dimethylethyl)- 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: 08-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12753Benzenepropanal, 4-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Phenyl propanaldehydes |
| Hazard Classes and Categories | Acute Tox. 3 (19.2%)Flammable liquids - Category 4Reproductive toxicity - Category 1B |
| Wassergefährdungsklasse (WGK) | WGK 2 |
| TSCA-Inventar-Status | TSCA listed |
| R-Sätze (R) | 22-43-51/53-62 |
| Toxizität | rabbit,LDLo,skin,5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 287, 1988. |
| Gefahrensymbole | Xi,N,Xn |
| Sicherheitshinweise (S) | 36/37-61 |
| Gefahrenklasse | IRRITANTAcute Tox. 3 OralAquatic Chronic 2Repr. 2Skin Sens. 1 |
Anwendungen & Verwendung
Verwenden
A potent agonist at hOR17-4 (a human testicular olfactory receptor) and acts as a strong chemoattractant in sperm behavioral assays. The bourgeonal-hOR17-4 signaling pathway potentially governs chemi cal communication between sperm and egg and may be used to manipulate or block fertilization.