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Allyl isothiocyanate
SpectraBase Compound ID IUiNhK0Y8Dy
InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
InChIKey ZOJBYZNEUISWFT-UHFFFAOYSA-N
Mol Weight 99.15 g/mol
Molecular Formula C4H5NS
Exact Mass 99.01427 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AtPvXOJEehy
Name 1-Propene, 3-isothiocyanato-
CAS Registry Number 57-06-7
Classification Isothiocyanates
Comments Generally Recognized as Safe; NTIS Accession Number: PB254528
Copyright Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Exact Mass 99.014270339 u
Formula C4H5NS
InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
InChIKey ZOJBYZNEUISWFT-UHFFFAOYSA-N
Molecular Weight 99.151 g/mol
Number of Peaks 82
SMILES C=CCN=C=S
SPLASH splash10-000e-9000000000-bbf848363f8764f9426b
Source of Spectrum AA-0-239-3
Synonyms 2-Propenyl isothiocyanate 3-iso-Thiocyanatoprop-1-ene 3-Isothiocyanato-1-propene AITC Allyl isosulfocyanate Allyl isosulphocyanate Allyl isothiocyanate, non-perfume grade Allyl mustard oil Allyl sevenolum Allyl thioisocyanate Allylisothiokyanat Allylsenevol Allylsenfoel Allyspol Allyspol 75EC Artificial mustard oil Artificial oil of mustard Carbospol Isothiocyanate d'allyle Isothiocyanic acid, allyl ester Isothiocyansaeureallylester Mustard oil Mustard oil, volatile Mustard oil, volatile, synthetic Oil of mustard Oil of mustard, artificial Oleum sinapis Oleum sinapis volatile Potassium allyl isothiocyanate Potassium, (1-isothiocyanato-2-propenyl)- Propene, 3-isothiocyanato- Redskin Senf oel Synthetic mustard oil Volatile mustard oil Volatile oil of mustard AI3-15283 ALLYL ISOTHIOCYANATE, STABILIZED BRN 0773748 CASWELL NO. 027 CCRIS 20 EINECS 200-309-2 EPA PESTICIDE CHEMICAL CODE 004901 FEMA NO. 2034 HSDB 617 NCI-C50464 NSC 5572 OIL OF MUSTARD BPC 1949
Wiley ID 1599