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Allyl isothiocyanate - contains BHT as stabilizer, 95%, high purity , CAS No.57-06-7

3 Citations COA COA
    Grade & Purity:
  • ≥95%
  • stabilized with BHT
In stock
Item Number
A477314
Grouped product items
SKU Size
Availability
 Price Qty
A477314-5g
5g
2
$14.90
A477314-25g
25g
1
$24.90
A477314-100g
100g
2
$67.90
A477314-500g
500g
2
$246.90
Wish List
Bulk Order  SDS  DATASHEET  Specification Sheet

Basic Description

Synonyms Allyl isothiocyanate (natural) | ALLYL ISOTHIOCYANATE [WHO-DD] | AB01563144_01 | CHEBI:73224 | EN300-19008 | Senf oel | ALLYL ISOTHIOCYANATE | GTPL2420 | Isothiocyanate d'allyle [French] | Oleum sinapis volatile | Tox21_302890 | ALLYL ISOTHIOCYANATE [FCC]
Specifications & Purity ≥95%, stabilized with BHT
Biochemical and Physiological Mechanisms Naturally occurring constituent of cruciferous vegetables that has anti-tumor and anti-oxidant properties. Induces the activity of phase II detoxification enzymes in the urinary bladder and, thus, may be chemoprotective against bladder cancer.
Storage Temp Store at 2-8°C,Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description

Description

Allyl isothiocyanate (AITC) was suitable for use in the following studies:Quantitation of theN-acetylcysteine conjugate of AITC in human urine after ingestion of mustard.Evaluation of the fungitoxic activity of AITC vapour onPenicillium expansumon pears, particularly on a thiabendazole (TBZ)-resistantP. expansumstrainin vivo, to verify whether AITC treatment could be a substitute for TBZ.Study of the induction of acetylation of histone in mouse erythroleukemia cells by some organosulfur compounds.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organosulfur compounds
Class Isothiocyanates
Subclass Not available
Intermediate Tree Nodes Not available
Direct Parent Isothiocyanates
Alternative Parents Propargyl-type 1,3-dipolar organic compounds  Organopnictogen compounds  Organonitrogen compounds  Hydrocarbon derivatives  
Molecular Framework Aliphatic acyclic compounds
Substituents Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
External Descriptors isothiocyanate

Associated Targets(Human)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (10 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
MIF Tchem Macrophage migration inhibitory factor (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MAOA Tclin Monoamine oxidase A (11911 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MAOB Tclin Monoamine oxidase B (8835 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MIF Tchem Macrophage migration inhibitory factor (979 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TRPV1 Tclin Vanilloid receptor (8273 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
LoVo (4724 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Echinochloa crus-galli (3685 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Mycobacterium avium (4587 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Mycobacterium tuberculosis (203094 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GCN5 Histone acetyltransferase GCN5 (89 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Sclerotinia sclerotiorum (877 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Meloidogyne javanica (98 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Plodia interpunctella (8 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Sitophilus oryzae (115 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Trifolium repens (19 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Dactylis glomerata (15 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Cyperus iria (145 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Tribolium confusum (93 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

Pubchem Sid 504750975
Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/504750975
IUPAC Name 3-isothiocyanatoprop-1-ene
INCHI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
InChIKey ZOJBYZNEUISWFT-UHFFFAOYSA-N
Smiles C=CCN=C=S
Isomeric SMILES C=CCN=C=S
WGK Germany 1
RTECS NX8225000
Alternate CAS 57-06-7,8007-40-7
NSC Number 5572
UN Number 1545
Packing Group II
MeSH Entry Terms allyl isothiocyanate;allylsenevol
Molecular Weight 99.15
Beilstein 773748
Reaxy-Rn 773748
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=773748&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

11 results found

Lot Number Certificate Type Date Item
K2420187 Certificate of Analysis Jan 09, 2023 A477314
B2318869 Certificate of Analysis Jan 09, 2023 A477314
B2318886 Certificate of Analysis Jan 09, 2023 A477314
B2318901 Certificate of Analysis Jan 09, 2023 A477314
B2318887 Certificate of Analysis Jan 09, 2023 A477314
B2318864 Certificate of Analysis Jan 09, 2023 A477314
L2402044 Certificate of Analysis Jan 09, 2023 A477314
D2401050 Certificate of Analysis Jan 09, 2023 A477314
F2527010 Certificate of Analysis Jan 09, 2023 A477314
L2426177 Certificate of Analysis Jan 09, 2023 A477314
B2418206 Certificate of Analysis Jan 09, 2023 A477314

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Chemical and Physical Properties

Refractive Index 1.529
Flash Point(°F) 46 °C
Flash Point(°C) 46 °C
Boil Point(°C) 150°C
Melt Point(°C) -80°C
Molecular Weight 99.160 g/mol
XLogP3 2.400
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 2
Exact Mass 99.0143 Da
Monoisotopic Mass 99.0143 Da
Topological Polar Surface Area 44.500 Ų
Heavy Atom Count 6
Formal Charge 0
Complexity 81.500
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Citations of This Product

How to Cite Aladdin Scientific Products?
1. Xi-Zhong Yan, Li Ma, Xiao-Fei Li, Le Chang, Qing-Zhao Liu, Cheng-Fei Song, Jin-Yu Zhao, Xing-Tao Qie, Cai-Ping Deng, Chen-Zhu Wang, Chi Hao.  (2023)  Identification and evaluation of cruciferous plant volatiles attractive to Plutella xylostella L. (Lepidoptera: Plutellidae).  PEST MANAGEMENT SCIENCE,  79  (12): (5270-5282). 
2. Jinle Ma, Jianan Liu, Junya Zhu, Hongman Hou, Jingran Bi, Hongshun Hao, Gongliang Zhang.  (2025)  Synergistic antimicrobial effects of allyl isothiocyanate and cinnamaldehyde on Pseudomonas fluorescens and their application in chilled beef.  LWT-FOOD SCIENCE AND TECHNOLOGY,    (117447). 
3. Chengwei Wang, Chunjie Wu, Linjiang Song.  (2025)  TRPA1-Activated Peptides from Saiga Antelope Horn: Screening, Interaction Mechanism, and Bioactivity.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,  26  (5): (2119). 

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