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| CAS No.: | 539-86-6 |
|---|---|
| Name: | Allicin |
| Molecular Structure: | |
|
|
|
| Formula: | C6H10OS2 |
| Molecular Weight: | 162.277 |
| Synonyms: | 2-Propene-1-sulfinothioicacid, S-2-propen-1-yl ester;2-Propene-1-sulfinicacid, thio-, S-allyl ester (7CI,8CI);2-Propene-1-sulfinothioic acid,S-2-propenyl ester (9CI);Alliosan;Diallylthiosulfinate;Thio-2-propene-1-sulfinic acid S-allyl ester; |
| EINECS: | 208-727-7 |
| Density: | 1.148 g/cm3 |
| Melting Point: | 25°C |
| Boiling Point: | 248.6 °C at 760 mmHg |
| Flash Point: | 104.2 °C |
| Solubility: | slightly soluble in ethanol, insoluble in water, glycerin and propylene glycol |
| Appearance: | Clear to slightly yellow liquid |
| PSA: | 61.58000 |
| LogP: | 2.62100 |
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- 548773-13-32-amino-4,6-dimethylpyrimidine-5-carboxylic acid
- 17795-27-6
S‐allyl‐L‐cysteine sulfoxide
- 539-86-6
allicin
| Conditions | Yield |
|---|---|
| With water extract of garlic In water at 20℃; Enzymatic reaction; | 99% |
| Conditions | Yield |
|---|---|
| With 3,3-dimethyldioxirane In acetone at -50 - -20℃; for 0.75h; Product distribution / selectivity; Inert atmosphere; | 96% |
| With Peroxyformic acid In methanol at 0℃; for 0.25h; Reagent/catalyst; | 92% |
| With peracetic acid; sodium carbonate In chloroform at 0℃; 1.) 30 min; 2.) 30 min; | 90% |
- 539-86-6
allicin
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -78℃; for 3h; | 71% |
- 539-86-6
allicin
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -78℃; for 3h; Reagent/catalyst; Solvent; Temperature; | 64% |
- 539-86-6
allicin
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -78℃; for 3h; Reagent/catalyst; Solvent; Temperature; | 29% |
- 556-27-4, 17795-26-5, 17795-27-6, 21593-55-5, 112319-21-8
S-allyl-L-cysteine sulfoxide
- 539-86-6
allicin
| Conditions | Yield |
|---|---|
| enzymatischer Abbau durch Alliinase; (+)(2R)-2-amino-3-allylsulfinyl-propionic acid; | |
| durch Einwirkung von Alliinase; | |
| alliinase rich garlic juice extract at 30℃; for 3h; Product distribution / selectivity; Enzymatic reaction; | |
| With Petiveria alliacea L. alliinase; Petiveria alliacea lachrymatory factor synthase; pyridoxal 5'-phosphate; NAD at 20℃; for 0.333333h; pH=8; aq. phosphate buffer; |
| Conditions | Yield |
|---|---|
| With sodium periodate |
- 21593-77-1, 49621-03-6
S-allyl cysteine
A
- 2179-57-9
diallyl disulphide
B
- 539-86-6
allicin
C
- 29418-05-1
bis-2-propenyl thiosulfonate
D
- 113-24-6
sodium pyruvate
| Conditions | Yield |
|---|---|
| With nitrogen(II) oxide In water for 24h; Ambient temperature; Yield given. Yields of byproduct given; |
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Chemistry
Structure of Allicin (CAS NO.539-86-6):
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IUPAC Name: 3-prop-2-enylsulfinylsulfanylprop-1-ene
Empirical Formula: C6H10OS2
Molecular Weight: 162.273
EINECS: 208-727-7
Index of Refraction: 1.567
Molar Refractivity: 46.15 cm3
Molar Volume: 141.2 cm3
Polarizability: 18.29×10-24cm3
Surface Tension: 47.3 dyne/cm
Density: 1.148 g/cm3
Flash Point: 104.2 °C
Enthalpy of Vaporization: 46.61 kJ/mol
Boiling Point: 248.6 °C at 760 mmHg
Vapour Pressure: 0.0379 mmHg at 25°C
Product Categories: plant extract
Canonical SMILES: C=CCSS(=O)CC=C
InChI: InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N
History
Allicin is an organic compound obtained from garlic. It is also obtainable from onions, and other species in the family Alliaceae. It was first isolated and studied in the laboratory by Chester J. Cavallito in 1944.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 60mg/kg (60mg/kg) | Journal of the American Chemical Society. Vol. 66, Pg. 1950, 1944. | |
| mouse | LD50 | subcutaneous | 120mg/kg (120mg/kg) | Journal of the American Chemical Society. Vol. 66, Pg. 1950, 1944. |
Specification
Allicin , its cas register number is 64058-30-6. It also can be called 4-04-00-00007 (Beilstein Handbook Reference) ; Allylthiosulphinic acid allyl ester ; Diallyl thiosulfinate ; Diallyldisulfid-S-oxid ; Thio-2-propene-1-sulfinic acid S-allyl ester .