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Nonivamid
SYNTHETIC CAPSAICIN · N-VANILLYLNONANAMIDE · Capsaicinoid · PAVA · capscaisin · PELARGONIC ACID VANILLYLAMIDE · N-(4-HYDROXY-3-METHOXYBENZYL)NONANAMIDE · NON-4-ENE
Identifikatoren & physikalische Daten
| CAS No. | 2444-46-4 |
|---|---|
| Summenformel | C17H27NO3 |
| Durchschnittliche Molmasse | 293,4 g/mol |
| Monoisotopische Masse | 293,19909372 g/mol |
| SMILES | CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 |
| InChIKey | RGOVYLWUIBMPGK-UHFFFAOYSA-N |
| PubChem CID | 2998 |
| ChEMBL | CHEMBL75124 |
| ChEBI | CHEBI:46936 |
| EC No. | 219-484-1 |
| DTXSID | DTXSID1034769 |
| Lokaler Name | Nonivamid |
Chemische & physikalische Eigenschaften
| XLogP | 4,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 58,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 10 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 283 |
| Löslichkeit | Soluble in water (slightly)Slightly soluble in waterSoluble (in ethanol)methanol: 100 mg/mL, clear to slightly hazy |
| Siedepunkt | 492.7200-210 °C(Press: 0.05 Torr) |
| Schmelzpunkt | 57124.00 to 128.00 °C. @ 760.00 mm Hg54°C |
| Physical Description | Powder with a stinging odor[Sigma-Aldrich MSDS]SolidWhite powder or crystalsodourless |
| Dissociation Constants | 9.77 |
| Collision Cross Section | 178.0 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID1034769] |
| Dichte | 1,1 g/cm3 |
| FEMA | 2787 | NONANOYL 4-HYDROXY-3-METHOXYBENZYLAMIDE |
| Flammpunkt | 190°C |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 9.76±0.20(Predicted) |
| Farbe | white to off-white |
| Geruch | bland odorless |
| Geruchsart | bland |
| JECFA Number | 1599 |
| BRN | 2144300 |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCE |
| InChI | 1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) |
| InChIKey | RGOVYLWUIBMPGK-UHFFFAOYSA-N |
| SMILES | CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 |
| LogP (Verteilungskoeffizient) | 3.43 |
| CAS Datenbank | 2444-46-4(CAS DataBase Reference) |
| EPA chemische Informationen | Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]- (2444-46-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.3% (5 of 1513) of reports.DangerH301 (85.7%): Toxic if swallowed [Danger Acute toxicity, oral]H315 (99.6%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (89.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (85.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (14%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H334 (85.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]H335 (14.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1513 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 5 of 1513 reports by companies.There are 16 notifications provided by 1508 of 1513 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Nonivamide: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-: Human health tier I assessment |
| Gefahrenübersicht | Effects sensory neurons[ChemIDplus] Causes lung inflammation in acute inhalation studies of mice[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritantMay cause skin sensitization[Sigma-Aldrich MSDS] Search for (2444-46-4[EC/RN Number]) AND (sensitizer OR sensitization OR dermatitis OR allergic): no results[PubMed] |
| Hazard Classes and Categories | Acute Tox. 3 (85.7%)Skin Irrit. 2 (99.6%)Skin Sens. 1 (89.2%)Eye Dam. 1 (85.7%)Eye Irrit. 2 (14%)Resp. Sens. 1 (85.7%)STOT SE 3 (14.1%) |
| F | 19 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3462 6.1/PG 2 |
| Zollcode | 29242990 |
| RTECS-Nr. | RA5998000 |
| R-Sätze (R) | 25-36/37/38-43 |
| Toxizität | mouse,LD50,intraperitoneal,8mg/kg (8mg/kg),Journal of Medicinal Chemistry. Vol. 36, Pg. 2595, 1993. |
| Gefahrensymbole | T,Xi |
| Sicherheitshinweise (S) | 26-45-37/39-36/37 |
| Gefahrenklasse | 6.1Eye Dam. 1Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Nonanoyl-4-hydroxy-3-methoxybenzylamide is odorless with a pungent, burning taste. Synthesized from nonanyl chloride and vanillylamine.
Verwenden
analgesic (topical), depletes Substance P
Herstellung & Synthese
synthetische
From nonanyl chloride and vanillylamine.