HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl-3-pyridylketon
FEMA 3424 · 3-Acetylpiridine · methylpyridylketone · 1-(3-PYRIDINYL)ETHANONE · 1-(3-pyridenyl)ethanone · Ethanone,1-(3-pyridinyl)- · NSC 761 · Imatinib-int A
Identifikatoren & physikalische Daten
| CAS No. | 350-03-8 |
|---|---|
| Summenformel | C7H7NO |
| Durchschnittliche Molmasse | 121,14 g/mol |
| Monoisotopische Masse | 121,05276384 g/mol |
| SMILES | CC(=O)c1cccnc1 |
| InChIKey | WEGYGNROSJDEIW-UHFFFAOYSA-N |
| PubChem CID | 9589 |
| ChEMBL | CHEMBL3187172 |
| ChEBI | CHEBI:166501 |
| EC No. | 206-496-7 |
| DTXSID | DTXSID7044421 |
| Lokaler Name | Methyl-3-pyridylketon |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 30 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 111 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Duftstoffe | Fragrance Ingredient (3-Acetylpyridine) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 0.43 |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.103-1.1121.102 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Soluble in acids,alcohol, ether, and waterSoluble (in ethanol)Chloroform (Slightly), Methanol (Slightly)SOLUBLE IN HOT WATER |
| Siedepunkt | 228.00 to 230.00 °C. @ 760.00 mm Hg230 °C220 °C (lit.) |
| Schmelzpunkt | 13.5 °C11-13 °C (lit.) |
| Brechungsindex | 1.530-1.540n20/D 1.534(lit.) |
| Physical Description | LiquidColourless to yellow liquidSweet, nutty, popcorn-like aroma |
| Collision Cross Section | 123.6 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID7044421] |
| Dampfdruck | 0.3Pa at 20℃ |
| FEMA | 3424 | 3-ACETYLPYRIDINE |
| Flammpunkt | 302 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | pK1: 3.256(+1) (25°C) |
| Wichte | 1.102 |
| Farbe | Clear colorless to yellow |
| pH | 6.5-7.5 (H2O, 20℃) |
| Geruch | at 1.00 % in dipropylene glycol. sweet nutty dry hawthorn phenolic woody popcorn |
| Geruchsart | nutty |
| Biologische Quelle | synthetic |
| Merck | 14,6116 |
| JECFA Number | 1316 |
| BRN | 107751 |
| Henry-Konstante | 4.6×102 mol/(m3Pa) at 25℃, Abraham et al. (1994) |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3 |
| InChIKey | WEGYGNROSJDEIW-UHFFFAOYSA-N |
| SMILES | CC(=O)c1cccnc1 |
| LogP (Verteilungskoeffizient) | 0.34 at 13℃ |
| CAS Datenbank | 350-03-8(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 1-(3-pyridinyl)-(350-03-8) |
| EPA chemische Informationen | Ethanone, 1-(3-pyridinyl)- (350-03-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (99.9%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1657 reports by companies from 8 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Ethanone, 1-(3-pyridinyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 01-12-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17662Methyl 3-pyridyl ketone: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (99.9%) |
| F | 8-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2810 6.1/PG 3 |
| Zollcode | 29333999 |
| RTECS-Nr. | OB5425000 |
| R-Sätze (R) | 25-36/38-36/37/38-20/21/22 |
| Toxizität | LD50 orl-rat: 46 mg/kg JACTDZ 1,681,92 |
| Gefahrensymbole | T,Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 45-37/39-28A-26-36 |
| Gefahrenklasse | 6.1Acute Tox. 3 OralSkin Irrit. 2 |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Occurrence
Reported found in roasted filberts, beer, brandy, coffee, malt and wheaten bread.
Verwenden
3-Acetylpyridine used as an intermediate for the synthesis of risedronate sodium, inhibitor of bone resorption. It is also used in perfumery.
Herstellung & Synthese
synthetische
Dry distillation of calcium nicotinate with calcium acetate.