| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:19 UTC |
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| Update date | 2019-11-26 03:15:14 UTC |
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| Primary ID | FDB017790 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1-Isothiocyanatohexane |
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| Description | 1-Isothiocyanatohexane 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. 1-Isothiocyanatohexane is a green and sharp tasting compound. 1-Isothiocyanatohexane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanatohexane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isothiocyanatohexane. |
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| CAS Number | 4404-45-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| N-Hexyl isothiocyanate | ChEMBL, HMDB | | 1-isothiocyanato-Hexane | ChEMBL, HMDB | | N-Hexyl isothiocyanic acid | Generator, HMDB | | 1-Hexyl isothiocyanate | HMDB | | Hexyl isothiocyanate | HMDB | | Isothiocyanic acid, hexyl ester | HMDB | | N-Hexyl mustard oil | HMDB | | Hexane, 1-isothiocyanato- | biospider | | N-hexyl isothiocyanate | biospider | | N-hexyl mustard oil | biospider |
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| Predicted Properties | |
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| Chemical Formula | C7H13NS |
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| IUPAC name | 1-isothiocyanatohexane |
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| InChI Identifier | InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3 |
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| InChI Key | WXYAXKKXIGHXDS-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCN=C=S |
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| Average Molecular Weight | 143.25 |
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| Monoisotopic Molecular Weight | 143.076870111 |
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| Classification |
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| Description | 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Isothiocyanates |
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| Sub Class | Not Available |
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| Direct Parent | Isothiocyanates |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 58.69%; H 9.15%; N 9.78%; S 22.38% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Bp15 100° | DFC |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 1-Isothiocyanatohexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05bf-9000000000-c962215f00fd676981c5 | Spectrum | | Predicted GC-MS | 1-Isothiocyanatohexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-4900000000-c4488243fe69c5561817 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9300000000-b983815d70c7e2497eca | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-f65166098a1b599353f9 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-2900000000-06a3da055becbcff1e80 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-9600000000-96e72ae441417ea7ceda | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-c0eb98e692a330389fad | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9800000000-72749b2b966e544b82e5 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-e4df6ed67b40f03022af | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9000000000-1cb906de31a56cf0ab60 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000000000-286b63d3516de7d14a12 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9400000000-fa78ccba19608a8c792d | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-286b63d3516de7d14a12 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 70497 |
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| ChEMBL ID | CHEMBL298717 |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 78120 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB38432 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LBC27-S:LBC27-S |
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| EAFUS ID | 1687 |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | rw1586781 |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | | Flavor | Citations |
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| sharp |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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