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3386-97-8 | ISOTHIOCYANIC ACID 3-BUTEN-1-YL ESTER
CAS No: 3386-97-8 Catalog No: AG003R5P MDL No:MFCD00191660
Product Description
Catalog Number:
AG003R5P
Chemical Name:
ISOTHIOCYANIC ACID 3-BUTEN-1-YL ESTER
CAS Number:
3386-97-8
Molecular Formula:
C5H7NS
Molecular Weight:
113.1808
MDL Number:
MFCD00191660
IUPAC Name:
4-isothiocyanatobut-1-ene
InChI:
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2
InChI Key:
SKIHGKNFJKJXPX-UHFFFAOYSA-N
SMILES:
C=CCCN=C=S
EC Number:
222-209-8
UNII:
13O98H1EW1
FEMA Number:
4418
Properties
Complexity:
92.3
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
113.03g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
113.178g/mol
Monoisotopic Mass:
113.03g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Herbivory by a Phloem-feeding insect inhibits floral volatile production. | PloS one 20120101 |
| Smelling the wood from the trees: non-linear parasitoid responses to volatile attractants produced by wild and cultivated cabbage. | Journal of chemical ecology 20110801 |
| Male Phyllotreta striolata (F.) produce an aggregation pheromone: identification of male-specific compounds and interaction with host plant volatiles. | Journal of chemical ecology 20110101 |
| Evaluation of antibacterial activity of 3-butenyl, 4-pentenyl, 2-phenylethyl, and benzyl isothiocyanate in Brassica vegetables. | Journal of food science 20100901 |
| Semiquantitative analysis of 3-butenyl isothiocyanate to monitor an off-flavor in mustard seeds and glycosinolates screening for origin identification. | Journal of agricultural and food chemistry 20100324 |
| Transcript and protein profiling identify candidate gene sets of potential adaptive significance in New Zealand Pachycladon. | BMC evolutionary biology 20100101 |
| Modifying the alkylglucosinolate profile in Arabidopsis thaliana alters the tritrophic interaction with the herbivore Brevicoryne brassicae and parasitoid Diaeretiella rapae. | Journal of chemical ecology 20090801 |
| Comparative innate responses of the aphid parasitoid Diaeretiella rapae to alkenyl glucosinolate derived isothiocyanates, nitriles, and epithionitriles. | Journal of chemical ecology 20081001 |
| A Comparison of Semiochemically Mediated Interactions Involving Specialist and Generalist Brassica-feeding Aphids and the Braconid Parasitoid Diaeretiella rapae. | Journal of chemical ecology 20070401 |
| Effects of Brussels sprout juice on the cell cycle and adhesion of human colorectal carcinoma cells (HT29) in vitro. | Journal of agricultural and food chemistry 20050518 |
| Simultaneous monitoring of volatile selenium and sulfur species from se accumulating plants (wild type and genetically modified) by GC/MS and GC/ICPMS using solid-phase microextraction for sample introduction. | Analytical chemistry 20021115 |
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