Allicin - ≥80%, mixture , CAS No.539-86-6

Name: Allicin - ≥80%, mixture , CAS No.539-86-6
SKU: A303933
Availability: InStock

CAS: 539-86-6 Cat. No.: A303933 Formula: C₆H₁₀OS₂ Molecular Weight: 162.27 EC Number: 208-727-7

6 Citations COA

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Allicin - ≥80%, mixture CAS No(539-86-6) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥80% mixture

Synonyms

ALLICIN [MI] | HY-N0315 | UNII-3C39BY17Y6 | Dianyctrsnlgide;Allisatin | S-allyl 2-propene-1-sulfinothioate | SCHEMBL2920 | BRN 1752823 | AC-34150 | allitridi | XA176305 | BCP08391 | Diallyldisulfid-S-oxid | EN300-217463 | Allicin (Allyl-S(O)S-Allyl) | Dia

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Documents & Articles Citations of This Product Solution Calculators Reviews

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Why this grade

≥80%, mixture for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 6 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

The main component is diallyl disulfide+diallyl trisulfide+trithiodipropene

Specifications

Synonyms

Specifications & Purity

≥80%, mixture

Biochemical and Physiological Mechanisms

Antibacterial against Gram-negative and Gram-positive bacteria, including multidrug-resistant enterotoxicogenic strains of E.coli . Displays antifungal and antiparasitic effects and enhances the production of IFN-γ, TNF, IL-12p70 and NO in vivo .

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Refer to SDS for further information Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥80%

Names and Identifiers

Pubchem Sid

504753944

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753944

Canonical Smiles

C=CCSS(=O)CC=C

IUPAC Name

3-prop-2-enylsulfinylsulfanylprop-1-ene

InChIKey

JDLKFOPOAOFWQN-UHFFFAOYSA-N

INCHI

1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

Isomeric SMILES

C=CCSS(=O)CC=C

Molecular Weight

162.27

Reaxy-Rn

1752823

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752823&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Thiosulfinic acid esters

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Thiosulfinic acid esters
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Thiosulfinic acid esters
Alternative Parents	Allyl sulfur compounds Sulfinyl compounds Sulfenyl compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Thiosulfinic acid ester - Allyl sulfur compound - Sulfenyl compound - Sulfinyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
External Descriptors	an organosulfur compound
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1 Activities)

Discover Target: TRPA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TERT Tchem Telomerase reverse transcriptase (1 Activities)

Discover Target: TERT

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC25A21 Tchem Mitochondrial 2-oxodicarboxylate carrier (1 Activities)

Discover Target: SLC25A21

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HMGCR Tclin HMG-CoA reductase (2475 Activities)

Discover Target: HMGCR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TERT Tchem Telomerase reverse transcriptase (2428 Activities)

Discover Target: TERT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Daudi (625 Activities)

Lot Number	Certificate Type	Date	Item
I2623157	Certificate of Analysis	Sep 29, 2026	A303933
D2621109	Certificate of Analysis	Apr 30, 2026	A303933
A2615158	Certificate of Analysis	Jan 19, 2026	A303933
E2522028	Certificate of Analysis	Aug 22, 2022	A303933
F2510176	Certificate of Analysis	Aug 22, 2022	A303933
G2409034	Certificate of Analysis	Aug 22, 2022	A303933
K2215668	Certificate of Analysis	Aug 22, 2022	A303933
K2215669	Certificate of Analysis	Aug 22, 2022	A303933
K2215670	Certificate of Analysis	Aug 22, 2022	A303933
K2215671	Certificate of Analysis	Aug 22, 2022	A303933
K2215672	Certificate of Analysis	Aug 22, 2022	A303933

Refractive Index	n20/D 1.409(lit.)
Flash Point(°C)	48.88ºC
Boil Point(°C)	136-138 °C(lit.)
Melt Point(°C)	-70 °C
Molecular Weight	162.300 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	162.017 Da
Monoisotopic Mass	162.017 Da
Topological Polar Surface Area	61.600 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	120.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Allicin - ≥80%, mixture , CAS No.539-86-6

Storage & shipping

Quality documents

Literature proof

Overview

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

Customer Reviews

📚 Citations by Application

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