Allyl isothiocyanate - ≥95%, stabilized with BHT , CAS No.57-06-7

CAS: 57-06-7 Cat. No.: A477314 Peso molecular: 99.15 Beilstein Registry Number: 773748 Número EC: 200-309-2
Disponible para pedir
GRADE & PURITY ≥95% stabilized with BHT
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]
Storage
Store at 2-8°C,Argon charged
Shipped In
Wet ice,FedEx DG Service
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Size
Estado
Price
Qty
5g
A477314-5g
3

11,90US$

14,90US$
Guardar 3,00 US$ (20.13%)
25g
A477314-25g
2

19,90US$

24,90US$
Guardar 5,00 US$ (20.08%)
100g
A477314-100g
2

56,90US$

67,90US$
Guardar 11,00 US$ (16.20%)
500g
A477314-500g
2

210,90US$

246,90US$
Guardar 36,00 US$ (14.58%)
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Why this grade

≥95%, stabilized with BHT for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at 2-8°C,Argon charged Ships Wet ice,FedEx DG Service Check lot-specific COA for exact specifications.

📋

Quality documents

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

📚

Literature proof

Cited in 7 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Descripción general

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.

Specifications

Sinónimos
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]
Especificaciones y pureza
≥95%, stabilized with BHT
Mecanismos bioquímicos y fisiológicos
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.
Condiciones de almacenamiento de almacenamiento
Store at 2-8°C, Argon charged
Enviado en
Wet ice, FedEx DG Service
Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.
Pureza
≥95%
Nombres e identificadores
Pubchem Sid504750975
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/504750975
Sonrisas canónicasC=CCN=C=S
IUPAC Name3-isothiocyanatoprop-1-ene
InChIKeyZOJBYZNEUISWFT-UHFFFAOYSA-N
INCHI1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
Isómeros SMILES C=CCN=C=S
WGK Alemania 1
RTECS NX8225000
CAS alternativo 57-06-7,8007-40-7
Número NSC 5572
Número ONU 1545
Grupo de embalaje II
Términos de entrada MeSH allyl isothiocyanate;allylsenevol
Peso molecular 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=

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

KingdomOrganic compounds
SuperclassOrganosulfur compounds
ClaseIsothiocyanates
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentIsothiocyanates
Alternative Parents Propargyl-type 1,3-dipolar organic compounds  Organopnictogen compounds  Organonitrogen compounds  Hydrocarbon derivatives  
Molecular FrameworkAliphatic 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
DescripciónThis 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
Estructura 3D
Modelo de Estructura Química Interactiva





Objetivos asociados (humanos)
TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (10 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
MIF Tchem Macrophage migration inhibitory factor (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAOA Tclin Monoamine oxidase A (11911 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAOB Tclin Monoamine oxidase B (8835 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MIF Tchem Macrophage migration inhibitory factor (979 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TRPV1 Tclin Vanilloid receptor (8273 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LoVo (4724 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Objetivos asociados (no humanos)
Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Echinochloa crus-galli (3685 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycobacterium avium (4587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycobacterium tuberculosis (203094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GCN5 Histone acetyltransferase GCN5 (89 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sclerotinia sclerotiorum (877 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Meloidogyne javanica (98 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plodia interpunctella (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sitophilus oryzae (115 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trifolium repens (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Dactylis glomerata (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cyperus iria (145 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tribolium confusum (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mecanismos de acción
Certificados (CoA, COO, BSE/TSE y tabla de análisis)
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.

15 results found

Lot NumberCertificate TypeFechaArticulo
B2318864Certificate of AnalysisJan 09, 2023 A477314
B2318869Certificate of AnalysisJan 09, 2023 A477314
B2318886Certificate of AnalysisJan 09, 2023 A477314
B2318887Certificate of AnalysisJan 09, 2023 A477314
B2318901Certificate of AnalysisJan 09, 2023 A477314
B2418206Certificate of AnalysisJan 09, 2023 A477314
C2625179Certificate of AnalysisJan 09, 2023 A477314
D2401050Certificate of AnalysisJan 09, 2023 A477314
F2527010Certificate of AnalysisJan 09, 2023 A477314
K2420187Certificate of AnalysisJan 09, 2023 A477314
L2402044Certificate of AnalysisJan 09, 2023 A477314
L2426177Certificate of AnalysisJan 09, 2023 A477314
L2515065Certificate of AnalysisJan 09, 2023 A477314
L2516114Certificate of AnalysisJan 09, 2023 A477314
L2516115Certificate of AnalysisJan 09, 2023 A477314

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Propiedades químicas y físicas
Índice de refracción1.529
Punto de inflamación (°F)46 °C
Punto de inflamación (°C)46 °C
Punto de ebullición (°C)150°C
Punto de fusión (°C)-80°C
Peso molecular99.160 g/mol
XLogP32.400
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass99.0143 Da
Monoisotopic Mass99.0143 Da
Topological Polar Surface Area44.500 Ų
Heavy Atom Count6
Formal Charge0
Complexity81.500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Preguntas frecuentes y artículos
Citations of This Product
Referencias
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).  [PMID:37602963] [10.1002/ps.7735]
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,      [PMID:] [10.1016/j.lwt.2025.117447]
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).  [PMID:40076741] [10.3390/ijms26052119]
4. Xingtian Zhang, Boyuan Yang, Yong Zhang, Xiaoyu Du, Liwei Hou, Tao Zhou, Hongtao Chu, Wenhui Ma.  (2025)  A dual-responsive polyacrylamide sensor for colorimetric and fluorescent detection of Cu2+.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:40889449] [10.1016/j.saa.2025.126891]
5. Yanan Li, Hua Zheng, Lei Xu, Linfeng Chen, Fan Xia, Yanlin Song.  (2025)  A Biomimetic Nanofluidic Tongue for Highly Selective and Sensitive Bitter Perception.  Journal of Materials Chemistry A,      [PMID:] [10.1039/D5TA02127H]
6. Shan Jiang, Kailing Sun, Jiahao Xie, Sainan Guo, Jiarui Jin, Hang Qi.  (2026)  Active packaging with dual-functional polylactic acid films: Synergistic enhancement of mechanical-thermal properties and antibacterial activity using cellulose nanocrystals and allyl isothiocyanate.  Food Packaging and Shelf Life,      [PMID:] [10.1016/j.fpsl.2025.101688]
7. Wang Heng, Wang Yiying, Zhang Ronghao, Zhang Xing, Wang Mengjie, He Shijun, Wang Xiaoyu, Kadowaki Makoto.  (2026)  Allyl isothiocyanate ameliorates collagen-induced arthritis via mast cells and the pim1 pathway.  JOURNAL OF PHARMACY AND PHARMACOLOGY,  78  (3):   [PMID:] [10.1093/jpp/rgag027]
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