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Piperonal
PIPERONAL · HELIOTROPIN · HELIOTROPINE · Benzo[d][1,3]dioxole-5-carbaldehyde · Heliotroprin · Piperonaldehyde · 3,4-(METHYLENEDIOXY)BENZALDEHYDE · 1,3-BENZODIOXOLE-5-CARBOXALDEHYDE
Identifikatoren & physikalische Daten
| CAS No. | 120-57-0 |
|---|---|
| Summenformel | C8H6O3 |
| Durchschnittliche Molmasse | 150,13 g/mol |
| Monoisotopische Masse | 150,03169405 g/mol |
| SMILES | O=Cc1ccc2c(c1)OCO2 |
| InChIKey | SATCULPHIDQDRE-UHFFFAOYSA-N |
| PubChem CID | 8438 |
| ChEMBL | CHEMBL271663 |
| ChEBI | CHEBI:8240 |
| EC No. | 204-409-7 |
| DTXSID | DTXSID7025924 |
| Lokaler Name | Piperonal |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 157 |
| Stoffklassen | Biological Agents -> Plant Oils and Extracts |
| Arzneimittel | Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds |
| Kosmetika | MaskingSkin conditioning |
| pH | Solution (1 to 10) acid to litmus |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Piperonal) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | log Kow = 1.05 |
| Geruch | Heliotrope odorFloral odorSweet, flowery odor reminiscent of heliotropeSweet-floral, slightly spicey, heliotrope-like odor |
| Geschmack | Bittersweet taste |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Color/Form | Colorless, lustrous crystalsWhite or colorless crystalsTurns brown on exposure to lightForms white crystals (MP 37 °C) |
| Schmelzpunkt | 35-39 °C(lit.) |
| Siedepunkt | 264 °C(lit.) |
| Dichte | 1.2645 (rough estimate) |
| Dampfdruck | 1 mm Hg ( 87 °C) |
| Brechungsindex | 1.4500 (estimate) |
| FEMA | 2911 | PIPERONAL |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Dark Room |
| Löslichkeit | methanol: 0.1 g/mL, clearSlightly soluble |
| Aggregatzustand | A crystalline solid |
| Geruch | at 100.00 %. heliotrope flower sweet powdery coconut vanilla |
| Geruchsart | floral |
| JECFA Number | 896 |
| Merck | 13,7556 |
| BRN | 131691 |
| Henry-Konstante | 1.8×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Stabilität | Stable, but air and light sensitive. Combustible. Incompatible with strong oxidizing agents, bases. |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMINGFRAGRANCE |
| LogP (Verteilungskoeffizient) | 1.2 at 35℃ |
| CAS Datenbank | 120-57-0(CAS DataBase Reference) |
| NIST chemische Informationen | Piperonal(120-57-0) |
| EPA chemische Informationen | Piperonal (120-57-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 15.9% (329 of 2063) of reports.WarningH317 (81.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2063 reports by companies from 14 notifications to the ECHA C&L Inventory.Danger |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Benzodioxole-5-carboxaldehydeList I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)1,3-Benzodioxole-5-carboxaldehyde is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Benzodioxole-5-carboxaldehyde 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: 08-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5265Piperonal: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 1,3-Benzodioxole-5-carboxaldehyde: Human health tier I assessment |
| Brandgefahren | Flash point data for this compound are not available. It is probably combustible. (NTP, 1992) |
| Brandpotenzial | Combustible when exposed to heat or flames |
| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound may include depression of the central nervous system and local irritation. |
| Gefahrenübersicht | A skin irritantMay cause CNS depressionEmergency treatment: Irritants[HSDB] An irritant[CAMEO] Safe when used as a flavoring agent in food |
Anwendungen & Verwendung
Occurrence
Reported found in the essential oils of Robinia pseudo-acacia and Eryngium poterium; in the oils of Spirea ulmaria and of leaves of Doryphora sassafras; also reported found in Tahitian and Bourbon vanilla, camphor wood oil, violet flowers concrete and absolute, burley tobacco, rabbiteye blueberry, melon, pepper, cooked chicken, sherry and dill.
Verwenden
Piperonal is an impurity of Tadalafil (T004500). Tadalafil impurity A.