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CAS No. :	21593-77-1
Formula :	C₆H₁₁NO₂S
M.W :	161.22
SMILES Code :	O=C(O)[C@@H](N)CSCC=C
Synonyms :	L-Deoxyalliin; S-Allylcysteine; NSC 96449
MDL No. :	MFCD00151975
InChI Key :	ZFAHNWWNDFHPOH-YFKPBYRVSA-N
Pubchem ID :	9793905

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H317
Precautionary Statements:	P261-P280

Yield	Reaction Conditions	Operation in experiment
	With dihydrogen peroxide;	L-alliin was obtained from the amino acid L-deoxyalliin by an oxidative process with hydrogen peroxide in a procedure similar to that described in the literature [18,19]. Anal. Calcd for C6H11NO3S × 0.5 H2O (%): C 38.7 H 6.51 N 7.52. Found (%): C 38.1 H 6.29 N 7.49.
	With dihydrogen peroxide; In water; at 25℃; for 24h;	L-Deoxyalliin (5g - as prepared in step (i) above) was dissolved in 25 ml water and whilst the solution was stirred 5.5 ml of 30% m/m hydrogen peroxide was added dropwise whilst the solution temperature was maintained at 25 C. The solution was stirred for 24 hours during which time the temperature was maintained at 25 C. After this period, the solvent was removed at 60 C under vacuum using a rotary evaporator. The white residue was dissolved in the minimum volume of acetone:water:acetic acid (65:34: 1 v/v) whose temperature was 45 C with alliin crystals forming on cooling at 4 C. The alliin crystals were isolated by filtration and were washed with two 25 ml aliquots of cold acetone. Thereafter, the alliin was air dried at 25 C and then stored at 4 C prior to use.
3.3 g	With dihydrogen peroxide; In water; at 20℃; for 12h;	Pure 2-PeCS (0.2 mol) obtained in step (2) was dissolved in 250 mL of distilled water, 0.28 mol of a hydrogen peroxide solution (30%) was slowly added with magnetic stirring, and stirring was continued at room temperature for 12 h to obtain crude 2- PeCSO solution.The insoluble impurities in the solution were removed by filtration, and then 2 L of anhydrous ethanol was added and 6 C was placed at 4 C to form 2-PeCSO crystals.The crystals were filtered to dry at 40 C to give 33.6 g of thioallyl cysteine sulfoxide (2-PeCSO).(4) The 2-PeCSO crystal obtained in step (3) was dissolved in 150 mL of distilled water, heated to 50 C, and a first dilute acetone solution (96 mL of distilled water + 492 mL of acetone) at 50 C was added and cooled to room temperature.The solution was allowed to stand at 4 C for 12 h.(8.2.4 mL of distilled water + 112 mL of acetone) was added at 50 C, the mixture was filtered hot, cooled to room temperature, and the solution was allowed to stand at 4 C for 12 hours to crystallize.(11 mL of distilled water + 50 mL of acetone) at 50 C, and the mixture was filtered through hot, cooled to room temperature, and the solution was allowed to stand at 4 C for 12 hours to give pure crystals. The solution was purified by filtration and dried in 15 mL of distilled water. (+) 2-PeCSO about 3.3g.

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P102	Keep out of reach of children.
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Prevention
Code	Phrase
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P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
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
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
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P285	In case of inadequate ventilation wear respiratory protection.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
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P320
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P321
P322
P330	Rinse mouth.
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P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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
P402	Store in a dry place.
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P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
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CAS No.: 21593-77-1

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CAS No.: 21593-77-1

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[ 21593-77-1 ] Synthesis Path-Downstream 1~2

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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