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Name Allicin
EINECS208-727-7
CAS No. 539-86-6
Density1.148 g/cm³
PSA61.58000
LogP2.62100
Solubilityslightly soluble in ethanol, insoluble in water, glycerin and propylene glycol
Melting Point25°C
FormulaC₆H₁₀OS₂
Boiling Point248.6 °C at 760 mmHg
Molecular Weight162.277
Flash Point104.2 °C
Transport InformationN/A
AppearanceClear to slightly yellow liquid
Safety
Risk CodesN/A
Molecular Structure
Hazard SymbolsN/A
SynonymsN/A
Article Data41

Allicin Synthetic route

: 17795-27-6
S‐allyl‐L‐cysteine sulfoxide

: 539-86-6
allicin

Conditions

Conditions	Yield
With water extract of garlic In water at 20℃; Enzymatic reaction;	99%

: 2179-57-9
diallyl disulphide

: 539-86-6
allicin

Conditions

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%

: C14H30OSSi

: 539-86-6
allicin

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -78℃; for 3h;	71%

: C13H28OSSi

: 539-86-6
allicin

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -78℃; for 3h; Reagent/catalyst; Solvent; Temperature;	64%

: C10H22OSSi

: 539-86-6
allicin

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -78℃; for 3h; Reagent/catalyst; Solvent; Temperature;	29%

: 79-21-0
peracetic acid

: 2179-57-9
diallyl disulphide

: 67-66-3
chloroform

: 539-86-6
allicin

: 93-59-4
Perbenzoic acid

: 2179-57-9
diallyl disulphide

: 67-66-3
chloroform

: 539-86-6
allicin

: 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

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;

: 1072-43-1
propylene sulphide

: 539-86-6
allicin

Conditions

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

Conditions	Yield
With nitrogen(II) oxide In water for 24h; Ambient temperature; Yield given. Yields of byproduct given;

Allicin Chemical Properties

Structure of Allicin (CAS NO.539-86-6):

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

Allicin 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.

Allicin 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.

Allicin 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 .

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Product Name

Allicin

Allicin Synthetic route

Allicin Chemical Properties

Allicin History

Allicin Toxicity Data With Reference

Allicin Specification

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