ChemicalBook CAS DataBase List 350-03-8

350-03-8

Name	3-Acetylpyridine
CAS	350-03-8
EINECS(EC#)	206-496-7
Molecular Formula	C7H7NO
MDL Number	MFCD00006396
Molecular Weight	121.14
MOL File	350-03-8.mol

Synonyms

1-(3-PYRIDINYL)ETHANONE 1-PYRIDIN-3-YL-ETHANONE 3-ACETOPYRIDINE 3-ACETYLPYRIDINE 3-PYRIDYL METHYL KETONE AKOS BBS-00003232 FEMA 3424 FEMA NUMBER 3424 IFLAB-BB F2108-0105 METHYL 3-PYRIDYL KETONE 1-(3-pyridenyl)ethanone 1-(3-pyridinyl)-ethanon 3-Acetylpiridine 3-acetyl-pyridin beta-Acetylpyridine Ketone, methyl 3-pyridyl ketone,methyl3-pyridyl Methyl beta-pyridyl ketone methylbeta-pyridylketone methylpyridylketone

Chemical Properties

Definition	It is a nicotinic acidantagonist.
Appearance	clear colorless to yellow liquid
Melting point	11-13 °C (lit.)
Boiling point	220 °C (lit.)
density	1.102 g/mL at 25 °C(lit.)
vapor pressure	0.3Pa at 20℃
FEMA	3424
refractive index	n20/D 1.534(lit.)
Fp	302 °F
storage temp.	Inert atmosphere,Room Temperature
solubility	Chloroform (Slightly), Methanol (Slightly)
form	Liquid
pka	pK1: 3.256(+1) (25°C)
color	Clear colorless to yellow
Specific Gravity	1.102
Odor	at 1.00 % in dipropylene glycol. sweet nutty dry hawthorn phenolic woody popcorn
PH	6.5-7.5 (H2O, 20℃)
biological source	synthetic
Odor Type	nutty
Water Solubility	SOLUBLE IN HOT WATER
Detection Methods	GC,NMR,HPLC
JECFA Number	1316
Merck	14,6116
BRN	107751
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 13℃
CAS DataBase Reference	350-03-8(CAS DataBase Reference)
NIST Chemistry Reference	Ethanone, 1-(3-pyridinyl)-(350-03-8)
EPA Substance Registry System	350-03-8(EPA Substance)

Safety Data

Symbol(GHS)	GHS06
Signal word	Danger
Hazard statements	H301-H315
Precautionary statements	P264-P270-P280-P301+P310-P302+P352-P332+P313
Hazard Codes	T,Xi,Xn
Risk Statements	R25:Toxic if swallowed. R36/38:Irritating to eyes and skin . R36/37/38:Irritating to eyes, respiratory system and skin . R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . less more
Safety Statements	S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . S37/39:Wear suitable gloves and eye/face protection . S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . less more
RIDADR	UN 2810 6.1/PG 3
WGK Germany	3
RTECS	OB5425000
F	8-10
Hazard Note	Irritant
TSCA	Yes
HazardClass	6.1
PackingGroup	II
HS Code	29333999
Storage Class	6.1C - Combustible acute toxic Cat.3 toxic compounds or compounds which causing chronic effects
Hazard Classifications	Acute Tox. 3 Oral Skin Irrit. 2
Safety Profile	Poison by ingestion. Moderately toxic by intraperitoneal routeMutation data reported. A flammable liquid. When heated to decomposition emits toxic fumes of NOx,. See also KETONES less more
Toxicity	LD50 orl-rat: 46 mg/kg JACTDZ 1,681,92 less more

Raw materials And Preparation Products

Hazard Information

Chemical Properties

A colorless liquid with sweet, nutty, popcorn-like aroma

Chemical Properties

clear colorless to yellow liquid

Occurrence

Reported found in roasted filberts, beer, brandy, coffee, malt and wheaten bread.

Uses

3-Acetylpyridine used as an intermediate for the synthesis of risedronate sodium, inhibitor of bone resorption. It is also used in perfumery.

Preparation

Dry distillation of calcium nicotinate with calcium acetate.

Production Methods

Produced from Ethyl nicotinate and Ethyl acetoacetate, in principle by hydrolysis of Aceto acetylpyridine.

Synthesis

A mixture of 22 g/h of methyl nicotinate, 57 g/h of acetic acid and 20 g/h of water was evaporated in an evaporator and passed, together with 10 l/h of nitrogen, at 400° C., over 100 ml of catalyst, which contained 2% by weight of sodium oxide, the remainder being anatase. The catalyst was prepared by impregnating 980 g of TiO2 carrier I with a solution which contained 20 g of Na2O (as aqueous NaOH). The reaction gases were then cooled and were collected in a receiver. From the discharged two-phase mixture, the organic phase was analyzed by gas chromatography. The selectivity with respect to 3-acetylpyridine was 60%.

Purification Methods

It is purified by dissolving in HCl, extracting with Et2O to remove the possible impurity of nicotinic acid, basified with NaOH and extracted with Et2O. The dried extract is filtered, evaporated and the residual oil is distilled. If the NMR spectrum indicates further impurities, then convert it to the phenylhydrazone (m 137o, yellow needles from EtOH). This is hydrolysed with HCl [Engler & Kiby Chem Ber 22 597 1889], the phenylhydrazine HCl is removed by filtration, NaNO2 is added, the solution is basified with aqueous NaOH and extracted with Et2O as before and distilled at atmospheric pressure to give 3-acetylpyridine as a colourless oil. Purification can also be achieved by shaking with 50% aqueous KOH, extracting with Et2O, drying the extract and distilling it at atmospheric pressure or in vacuo. [Kloetzel & Chubb J Am Chem Soc 79 4226 1957.] The hydrochloride has m 180-181o (from MeOH/EtOH), the picrate has m 133.8-134.8o (from H2O), and the phenylhydrazone has m 137o (129-130o)(needles, from EtOH) [Webb & Webb J Am Chem Soc 71 2285 1949]. The ketoxime has m 112o (from EtOH or *C6H6). [Strong & McElvain J Am Chem Soc 55 816 1933, Kolloff & Hunter J Am Chem Soc 63 490 1941, Beilstein 21/7 V 394.]

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