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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

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3ndoASwj0df
Name Hexane, 1-isothiocyanato-
CAS Registry Number 4404-45-9
Copyright Copyright © 2020-2025 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
SMILES CCCCCCN=C=S
SPLASH splash10-0006-9300000000-675839230491e3fdb95c
Source of Spectrum EK-1999-672-0
Synonyms 1-Isothiocyanatohexane 1-Hexyl isothiocyanate Hexyl isothiocyanate Isothiocyanic acid, hexyl ester n-Hexyl isothiocyanate CCRIS 7549 EINECS 224-549-2
Wiley ID 1141909