Basic information
- CAS
350-03-8- Standard SMILES
CC(=O)c1cccnc1- InChIKey
WEGYGNROSJDEIW-UHFFFAOYSA-N- Molecular formula
- C7H7NO
- Average molar mass
- 121.14 g/mol
- Monoisotopic mass
- 121.05276384
Overview
3-Acetylpyridine is an aromatic ketone.
Names & identifiers
- Preferred name
- 3-Acetylpyridine
- IUPAC
- 1-pyridin-3-ylethanone
- English name
- 3-Acetylpyridine
- Molecular formula
- C7H7NO
- Molecular weight
- 121.14
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
350-03-8- PubChem CID
- 9589
- DTXSID
DTXSID7044421- ChEMBL
CHEMBL3187172- ChEBI
CHEBI:166501- UNII
- 00QT8FX306
- EC Number
- 206-496-7
- Nikkaji
- J5.689H
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 30 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 111
Experimental & physicochemical properties
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]
Physicochemical properties
- Melting point
- 11 · 11-13 °C (lit.)
- Boiling point
- 220 °C · 220 °C (lit.)
- Density
- 1.102 g/mL · 1.102 g/mL at 25 °C (lit.)
- vapor pressure
- 0.3 Pa · 0.3Pa at 20℃
- FEMA
- 3424 · 3424 | 3-ACETYLPYRIDINE
- refractive index
- 20 · n20/D 1.534(lit.)
- FLAVIS Number
- 14.039 · 14.039 | 3-Acetylpyridine
- Flash point
- 302 °F · 302 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Liquid
- pka
- 1 · pK1: 3.256(+1) (25°C)
- Specific Gravity
- 1.102 · 1.102
- color
- Clear colorless to yellow
- PH
- 6.5 · 6.5-7.5 (H2O, 20℃)
- Odor
- 1 % · at 1.00 % in dipropylene glycol. sweet nutty dry hawthorn phenolic woody popcorn
- Odor Type
- nutty
- biological source
- synthetic
- Water Solubility
- 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 DataBase Reference
- 350 · 350-03-8(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 3 · 3-ACETYLPYRIDINE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 QT8FX306 · 00QT8FX306
- NIST Chemistry Reference
- 1 · Ethanone, 1-(3-pyridinyl)-(350-03-8)
- EPA Substance Registry System
- 1 · Ethanone, 1-(3-pyridinyl)- (350-03-8)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315
- Precautionary statements
- 264 · P264-P270-P280-P301+P310-P302+P352-P332+P313
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,Xi,Xn
- Risk Statements
- 25 · 25-36/38-36/37/38-20/21/22
- Safety Statements
- 45 · 45-37/39-28A-26-36
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 5425000 · OB5425000
- F
- 8 · 8-10
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29333999 · 29333999
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralSkin · Acute Tox. 3 OralSkin Irrit. 2
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 46 mg/kg JACTDZ 1,681,92
- REACH Registrations
- Active
Safety & regulation
GHS classification
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.
Hazard information
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%)
Safety data
- F
- 8-10
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- OB5425000
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29333999
- Toxicity
- LD50 orl-rat: 46 mg/kg JACTDZ 1,681,92
- risk_code
- 25-36/38-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T,Xi,Xn
- hazard_note
- Irritant
- safety_code
- 45-37/39-28A-26-36
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- II
- Hazard statements
- H301-H315
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 OralSkin Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P310-P302+P352-P332+P313
Chemistry & industry
Pharmacology
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
Uses & manufacturing
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
Applications
DescriptionA colorless liquid with sweet, nutty, popcorn-like aroma.
OccurrenceReported found in roasted filberts, beer, brandy, coffee, malt and wheaten bread.
Uses3-Acetylpyridine used as an intermediate for the synthesis of risedronate sodium, inhibitor of bone resorption. It is also used in perfumery.
UsesUsed in the fragrance industry and as an intermediate in the synthesis of a number of clinical drugs, including Imatinib, Mesylate, Metyrapone, Telithromycin, and Ridogrel. An analog of nicotinamide that competes for incorporation into NAD. It has been used to chemically lesion the inferior olive nucleus, thereby eliminating climbing fibers within the cerebellar cortex.
Preparation methods
PreparationDry distillation of calcium nicotinate with calcium acetate.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionIt is a nicotinic acidantagonist.
Related reactions
156 records
Compound notes
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