49594-75-4|4-(4-Ethylphenyl)-4-oxobutanoic acid| Ambeed

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CAS No. :	49594-75-4
Formula :	C₁₂H₁₄O₃
M.W :	206.24
SMILES Code :	O=C(O)CCC(C1=CC=C(CC)C=C1)=O
MDL No. :	MFCD00173766
InChI Key :	ZLHLIRYSBPOFQB-UHFFFAOYSA-N
Pubchem ID :	316983

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Yield	Reaction Conditions	Operation in experiment
73%	With zinc amalgam; In water; for 17h;Reflux;	To a solution of mercuric chloride (666 mg, 2.45 mmol) in water (7 mL) and concentrated HC1 (20 mL) was slowly added zinc (6.66 g, 102 mmol). After bubbling subsided, additional portions of mercuric chloride (666 mg, 2.45 mmol) and zinc (6.66 g, 102 mmol) were added. The contents were stirred for 30 minutes at roomtemperature. The liquid was decanted, and the solid amalgam was washed twice with water. A solution of 4-(4-ethylphenyl)-4-oxobutyric acid (3.00 g, 14.5 mmol) in toluene (7.5 mL), water (15 mL), and concentrated HC1 (15 mL) was then added to the mercury-zinc amalgam. The mixture was heated at reflux for 17 hours, then filtered. The filtrate was diluted with EtOAc (200 mL) and washed with brine (100 mL). The organic phase was dried over anhydrous Na SCL and concentrated under reduced pressure. Purification by flash column chromatography (DCM to 25:75 DCM/EtOAc) afforded 41 as a white solid (2.04 g, 73% yield). Rf= 0.27 (DCM/EtOAc 50:50 v/v).1H NMR (400 MHz, DMSO-r6) delta 12.03 (br s, 1H), 7.11 (d, J= 8.2 Hz, 2H), 7.08 (d, J = 8.2 Hz, 2H), 2.60-2.48 (m, 4H), 2.20 (t, J= 7.4 Hz, 2H), 1.77 (app quint, J= 7.5 Hz, 2H), 1.16 (t, J= 7.6 Hz, 3H).13C NMR (101 MHz, DMSO-d6) delta 174.3, 141.1, 138.7, 128.2, 127.7, 34.0, 33.1, 27.8, 26.4, 15.7. MS (ESI+) calculated for [Ci2Hi50]+[M-OH]+, 175.1; found 175.1.
	With nitrogen;	B. 4-(4-Ethylphenyl)-butanoic acid To a 500 mL round-bottomed flask equipped with condenser and nitrogen inlet were added 41.2 grams (200 mmol) 3-(4-ethylbenzoyl)-propionic acid, activated zinc prepared from 82.4 grams (400 mmol) mossy zinc and 8.2 grams mercuric chloride in 125 mL water and 8 mL concentrated hydrochloric acid, 77 mL water, 177 mL concentrated hydrochloric acid, and 100 mL toluene.
	With hydrogenchloride; triethylsilane; In trifluoroacetic acid;	STAGE B 4-(4-ETHYLPHENYL)BUTYRIC ACID STR52 In a 100-cm3 flask, 2.5 g of 4-oxo-4-(4-ethylphenyl)butyric acid are dissolved with magnetic stirring in 19 cm3 of trifluoroacetic acid. 3.2 g of triethylsilane are added dropwise. The reaction mixture is stirred for 86 hours at room temperature. It is poured into ice. It is extracted with 3 volumes of ether. The organic phases are washed 3 times with 10% potassium carbonate solution. The aqueous phases are combined and then acidified by adding concentrated hydrochloric acid until the pH is 3-4. The precipitate obtained is drained and then recrystallized. Infrared spectroscopic analysis: 3280-2780 cm-1: nu acid OH 2940-2850 cm-1: nu alkyl CH 1680 cm-1: nu acid CO 1510 cm-1: nu aromatic C=C

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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P263	Avoid contact during pregnancy/while nursing.
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P378
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P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
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P401
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Disposal
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CAS No.: 49594-75-4

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CAS No.: 49594-75-4

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed