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Hexane, 1-isothiocyanato

View entire compound with spectra: 1 NMR, 1 FTIR, 1 Raman, and 5 MS (GC)

Hexane, 1-isothiocyanato
SpectraBase Compound ID JTe98rypvTY
InChI InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey WXYAXKKXIGHXDS-UHFFFAOYSA-N
Mol Weight 143.25 g/mol
Molecular Formula C7H13NS
Exact Mass 143.076871 g/mol

Transmission Infrared (IR) Spectrum

Transmission Infrared (IR) Spectrum

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SpectraBase Spectrum ID 3bd7dKBcp9i
Name Hexyl isothiocyanate
Source of Sample Sigma-Aldrich Co. LLC.
Catalog Number W442200
Lot Number MKBB7435
CAS Registry Number 4404-45-9
Copyright Copyright © 2021-2025 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C7H13NS
InChI InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey WXYAXKKXIGHXDS-UHFFFAOYSA-N
Molecular Weight 143.248 g/mol
Purity 95%
Source of Spectrum Sigma-Aldrich Co. LLC.
Synonyms 1-Isothiocyanatohexane; n-Hexyl mustard oil
Technique Between salts
Wiley ID SIAL_FF-FTIR_002171