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(±)-1,7,7-Trimethyl-3-[(4-methylphenyl)methylen]bicyclo[2.2.1]heptan-2-on
Enzacamene · 4-METHYLBENZYLIDENE CAMPHOR · PARSOL 5000 · NEO HELIOPAN MBC · MEXORYLSD · NEO-HELIOPAN · 4-Methylbenzylidencamphor · 3-(4-METHYLBENZYLIDINE)CAMPHOR
![Molekülstruktur von (±)-1,7,7-Trimethyl-3-[(4-methylphenyl)methylen]bicyclo[2.2.1]heptan-2-on](/img/chemical/37563.png)
Identifikatoren & physikalische Daten
| CAS No. | 36861-47-9 |
|---|---|
| Summenformel | C18H22O |
| Durchschnittliche Molmasse | 254,4 g/mol |
| Monoisotopische Masse | 254,16706532 g/mol |
| SMILES | Cc1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1 |
| InChIKey | HEOCBCNFKCOKBX-UHFFFAOYSA-N |
| PubChem CID | 37563 |
| EC No. | 253-242-6 |
| DTXSID | DTXSID8047896 |
| Lokaler Name | (±)-1,7,7-Trimethyl-3-[(4-methylphenyl)methylen]bicyclo[2.2.1]heptan-2-on |
Chemische & physikalische Eigenschaften
| XLogP | 4,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 423 |
| Kosmetika | Cosmetics ingredient -> Fragrance |
| Duftstoffe | Fragrance Ingredient (3-(4'-Methylbenzylidene)camphor) -> IFRA transparency List |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 66-68°C |
| Siedepunkt | 198-200 °C |
| Dichte | 1.064±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | insoluble in H2O≥10 mg/mL in DMSO≥111.2 mg/mL in EtOH |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 8.0 |
| Farbe | White to off-white |
| BRN | 9213949 |
| Kosmetik-Inhaltsstoffe Funktionen | LIGHT STABILIZERUV ABSORBERUV FILTER |
| InChI | InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3 |
| InChIKey | HEOCBCNFKCOKBX-UHFFFAOYSA-N |
| SMILES | C12(C)C(C)(C)C(CC1)C(=CC1=CC=C(C)C=C1)C2=O |
| LogP (Verteilungskoeffizient) | 3.385 (est) |
| CAS Datenbank | 36861-47-9(CAS DataBase Reference) |
| EPA chemische Informationen | Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-3-[(4-methylphenyl)methylene]- (36861-47-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.3% (6 of 462) of reports.WarningH400 (79.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 462 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-3-[(4-methylphenyl)methylene]-Hazard Traits - Endocrine ToxicityPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Substance: (±)-1,7,7-trimethyl-3-[(4-methylphenyl)methylene]bicyclo[2.2.1]heptan-2-one3-(4-Methylbenzylidene) bornan-2-one: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Aquatic Acute 1 (79.2%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2914399000 |
| R-Sätze (R) | 63 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-24/25-36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Aquatic Acute 1Aquatic Chronic 1 |
Anwendungen & Verwendung
Verwenden
3-(4-Methylbenzylidene)camphor is an organic camphor derivative that is used in the cosmetic industry for its ability to protect the skin against UV, specifically UV B radiation. 4-Methylbenzylidene camphor(4-MBC) a UV-B ray filter, is an endocrine disruptors (ED).