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4-(1,3-Benzodioxol-5-yl)butan-2-on
DULCINYL · 4-(benzo[d][1,3]dioxol-5-yl)butan-2-one · FEMA 2701 · PIPERONYLACETONE · HELIOTROPYL ACETONE · Piperonylacetone>Piperonylacetone(Dulcinyl) · Piperonyl acetone USP/EP/BP · 4-(3,4-methylenedioxyphenyl)-2
Identifikatoren & physikalische Daten
| CAS No. | 55418-52-5 |
|---|---|
| Summenformel | C11H12O3 |
| Durchschnittliche Molmasse | 192,21 g/mol |
| Monoisotopische Masse | 192,07864424 g/mol |
| SMILES | CC(=O)CCc1ccc2c(c1)OCO2 |
| InChIKey | TZJLGGWGVLADDN-UHFFFAOYSA-N |
| PubChem CID | 62098 |
| ChEMBL | CHEMBL3184992 |
| ChEBI | CHEBI:173930 |
| EC No. | 259-630-1 |
| DTXSID | DTXSID0047161 |
| Lokaler Name | 4-(1,3-Benzodioxol-5-yl)butan-2-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 215 |
| Duftstoffe | Fragrance Ingredient (4-(3,4-Methylenedioxyphenyl)-2-butanone) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 1.148 |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Löslichkeit | Soluble in oilsinsoluble in waterSoluble (in ethanol)Chloroform (Slightly), DMSO (Slightly) |
| Siedepunkt | 176.00 °C. @ 17.00 mm Hg176 °C17 mm Hg(lit.) |
| Schmelzpunkt | 55 °C49-54 °C(lit.) |
| Physical Description | SolidColourless crystals or white crystalline solidIntensely sweet, floral aroma |
| Dichte | 1.175±0.06 g/cm3(Predicted) |
| Brechungsindex | 1.52-1.522 |
| FEMA | 2701 | 4-(3,4-METHYLENEDIOXYPHENYL)-2-BUTANONE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 4°C |
| Aggregatzustand | Solid |
| Farbe | Colourless crystals. |
| Geruch | at 10.00 % in dipropylene glycol. sweet raspberry heliotrope powdery cotton candy |
| Geruchsart | floral |
| JECFA Number | 2048 |
| BRN | 169843 |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING - MISCELLANEOUS |
| InChIKey | TZJLGGWGVLADDN-UHFFFAOYSA-N |
| LogP (Verteilungskoeffizient) | 1.53 |
| CAS Datenbank | 55418-52-5(CAS DataBase Reference) |
| NIST chemische Informationen | 4-(3,4-Methylenedioxyphenyl)-2-butanone(55418-52-5) |
| EPA chemische Informationen | 2-Butanone, 4-(1,3-benzodioxol-5-yl)- (55418-52-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 99.2% (128 of 129) of all reports.Not ClassifiedAggregated GHS information provided per 129 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Butanone, 4-(1,3-benzodioxol-5-yl)-2-Butanone, 4-(1,3-benzodioxol-5-yl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2914.19.0000 |
| Toxizität | The acute oral LD50 value in rats was reported as 4Og/kg and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Wohl, 1974). |
| Sicherheitshinweise (S) | 22-24/25 |
Anwendungen & Verwendung
Beschreibung
4-(3,4-Methylenedioxyphenyl)-2-butanone has an intensely sweet, floral, slightly woody odor. May be prepared by condensation of heliotropin with acetone, followed by hydrogenation in the presence of a palladium catalyst.
Occurrence
Has apparently not been reported to occur in nature.
Herstellung & Synthese
synthetische
By condensation of heliotropin with acetone, followed by hydrogenation in the presence of a palladium catalyst