Grundinformationen
- Standard-SMILES
CC(=O)c1cccnc1- InChIKey
WEGYGNROSJDEIW-UHFFFAOYSA-N- Summenformel
- C7H7NO
- Durchschnittliche Molmasse
- 121,14 g/mol
- Monoisotopische Masse
- 121,05276384
Überblick
3-Acetylpyridine is an aromatic ketone.
Namen und Bezeichner
- Bevorzugter Name
- 3-Acetylpyridine
- IUPAC
- 1-pyridin-3-ylethanone
- Lokaler Name
- Methyl-3-pyridylketon
- Englischer Name
- 3-Acetylpyridine
- Summenformel
- C7H7NO
- Molmasse
- 121.14
Namen und Synonyme
3-ACETYLPYRIDINE350-03-81-pyridin-3-ylethanone1-(3-Pyridinyl)ethanoneMethyl 3-pyridyl ketoneEthanone, 1-(3-pyridinyl)-1-(pyridin-3-yl)ethan-1-oneMethyl pyridyl ketonebeta-AcetylpyridineFEMA No. 3424DTXSID7044421NSC-761
Weitere Namen anzeigen
FEMA 34243-Acetylpiridinemethylpyridylketone1-(3-pyridenyl)ethanoneEthanone,1-(3-pyridinyl)-NSC 761Imatinib-int A3-ActylPyridine
00QT8FX306DTXCID5024421RefChem:818064206-496-71-(pyridin-3-yl)ethanone3-Acetopyridine3-acetyl pyridineKetone, methyl 3-pyridyl
Datenbank-Bezeichner
- CAS
350-03-8- PubChem CID
- 9589
- DTXSID
DTXSID7044421- ChEMBL
CHEMBL3187172- ChEBI
CHEBI:166501- UNII
- 00QT8FX306
- EC Number
- 206-496-7
- Nikkaji
- J5.689H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 30 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 111
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
FragrancesFragrance Ingredient (3-Acetylpyridine) -> IFRA transparency List
LogP0.43
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.103-1.112
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in acids,alcohol, ether, and water
Soluble (in ethanol)
Boiling Point
228.00 to 230.00 °C. @ 760.00 mm Hg
230 °C
Melting Point13.5 °C
Refractive Index1.530-1.540
Physical Description
Liquid
Colourless to yellow liquid; Sweet, nutty, popcorn-like aroma
Collision Cross Section123.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID7044421]
Physikochemische Eigenschaften
- Schmelzpunkt
- 11 · 11-13 °C (lit.)
- Siedepunkt
- 220 °C · 220 °C (lit.)
- Dichte
- 1.102 g/mL · 1.102 g/mL at 25 °C (lit.)
- Dampfdruck
- 0.3 Pa · 0.3Pa at 20℃
- FEMA
- 3424 · 3424 | 3-ACETYLPYRIDINE
- Brechungsindex
- 20 · n20/D 1.534(lit.)
- Flammpunkt
- 302 °F · 302 °F
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Liquid
- pka
- 1 · pK1: 3.256(+1) (25°C)
- Wichte
- 1.102 · 1.102
- Farbe
- Clear colorless to yellow
- PH
- 6.5 · 6.5-7.5 (H2O, 20℃)
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. sweet nutty dry hawthorn phenolic woody popcorn
- Geruchsart
- nutty
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- SOLUBLE IN HOT WATER
- Merck
- 14 · 14,6116
- JECFA Number
- 1316 · 1316
- BRN
- 107751 · 107751
- Henry's Law Constant
- 4.6 · 4.6×102 mol/(m3Pa) at 25℃, Abraham et al. (1994)
- Major Application
- 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
- 0.34 at · 0.34 at 13℃
- CAS Datenbank
- 350 · 350-03-8(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · Ethanone, 1-(3-pyridinyl)-(350-03-8)
- EPA chemische Informationen
- 1 · Ethanone, 1-(3-pyridinyl)- (350-03-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (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.
Gefahrenhinweise
Regulatory Information
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/17662
Methyl 3-pyridyl ketone: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (99.9%)
Sicherheitsdaten
- F
- 8-10
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29333999
- RTECS-Nr.
- OB5425000
- risk_code
- 25-36/38-36/37/38-20/21/22
- Toxizität
- LD50 orl-rat: 46 mg/kg JACTDZ 1,681,92
- hazard_code
- T,Xi,Xn
- hazard_note
- Irritant
- safety_code
- 45-37/39-28A-26-36
- hazard_class
- 6.1
- packing_group
- II
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralSkin Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Toxic substances from microorganisms, plants or animals that interfere with the functions of the nervous system. Most venoms contain neurotoxic substances. Myotoxins are included in this concept.
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationEthanone, 1-(3-pyridinyl)-: ACTIVE
Anwendungen
OccurrenceReported found in roasted filberts, beer, brandy, coffee, malt and wheaten bread.
Verwenden3-Acetylpyridine used as an intermediate for the synthesis of risedronate sodium, inhibitor of bone resorption. It is also used in perfumery.
Darstellung
synthetischeDry distillation of calcium nicotinate with calcium acetate.
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Ergänzende Hinweise
DefinitionIt is a nicotinic acidantagonist.
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