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

CAS: 57-06-7 Cat. No.: A477314 분자식: C4H5NS 분자량: 99.15 Beilstein Registry Number: 773748 EC 번호: 200-309-2
주문 가능
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
★
Size
USA
독일 (EU)*
Price
Qty
5g
A477314-5g
2 재고 있음
—

US$11.90

US$14.90
저장 US$3.00 (20.13%)
25g
A477314-25g
9 재고 있음
—

US$19.90

US$24.90
저장 US$5.00 (20.08%)
100g
A477314-100g
1 재고 있음
—

US$56.90

US$67.90
저장 US$11.00 (16.20%)
500g
A477314-500g
2 재고 있음
—

US$210.90

US$246.90
저장 US$36.00 (14.58%)
Enter a quantity for the sizes you want to add.
🧪
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 8 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

개요

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

동의어
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]
사양 및 순도
≥95%, stabilized with BHT
생화학 및 생리적 메커니즘
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.
보관 조건
Store at 2-8°C,Argon charged
배송
Wet ice,FedEx DG Service
이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.
순수함
≥95%
이름과 식별자
Pubchem Sid
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504750975
정식 스마일
C=CCN=C=S
IUPAC Name
3-isothiocyanatoprop-1-ene
InChIKey
ZOJBYZNEUISWFT-UHFFFAOYSA-N
INCHI
1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
이성체 SMILES
C=CCN=C=S
WGK 독일
1
RTECS
NX8225000
대체 CAS
57-06-7,8007-40-7
NSC 번호
5572
UN 번호
1545
포장 그룹
II
MeSH 용어
allyl isothiocyanate;allylsenevol
분자량
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
분류Isothiocyanates
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
설명This 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
3D 구조
상호 작용 화학 구조 모델





관련 대상(인간)
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
관련 대상(비인간)
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
작용 메커니즘
인증서(CoA, COO, BSE/TSE 및 분석 차트)
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.

17 results found

Lot NumberCertificate Type날짜항목
F2527010Certificate of AnalysisJan 09, 2023 A477314
L2516115Certificate of AnalysisJan 09, 2023 A477314
L2516114Certificate of AnalysisJan 09, 2023 A477314
L2515065Certificate of AnalysisJan 09, 2023 A477314
L2426177Certificate of AnalysisJan 09, 2023 A477314
L2402044Certificate of AnalysisJan 09, 2023 A477314
K2420187Certificate of AnalysisJan 09, 2023 A477314
H2615061Certificate of AnalysisJan 09, 2023 A477314
H2613085Certificate of AnalysisJan 09, 2023 A477314
B2318864Certificate of AnalysisJan 09, 2023 A477314
D2401050Certificate of AnalysisJan 09, 2023 A477314
C2625179Certificate of AnalysisJan 09, 2023 A477314
B2418206Certificate of AnalysisJan 09, 2023 A477314
B2318901Certificate of AnalysisJan 09, 2023 A477314
B2318887Certificate of AnalysisJan 09, 2023 A477314
B2318886Certificate of AnalysisJan 09, 2023 A477314
B2318869Certificate of AnalysisJan 09, 2023 A477314
화학 및 물리적 특성
굴절률1.529
발화점(°F)46 °C
발화점(°C)46 °C
끓는점(°C)150°C
녹는점(°C)-80°C
분자량99.160 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
자주 묻는 질문과 기사
Citations of This Product
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