| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:08:43 UTC |
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| Update date | 2020-02-24 19:10:58 UTC |
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| Primary ID | FDB009641 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Isobutyl isothiocyanate |
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| Description | Isobutyl isothiocyanate 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. Isobutyl isothiocyanate is a green tasting compound. Isobutyl isothiocyanate is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). Isobutyl isothiocyanate has also been detected, but not quantified in, cauliflowers (Brassica oleracea var. botrytis). This could make isobutyl isothiocyanate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isobutyl isothiocyanate. |
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| CAS Number | 591-82-2 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Isobutyl isothiocyanic acid | Generator | | 1-isothiocyanato-2-Methyl-propane | HMDB | | 1-isothiocyanato-2-Methylpropane | HMDB | | 2-Methylpropyl isothiocyanate | HMDB | | I-butyl isothiocyanate | HMDB | | Isothiocyanic acid, isobutyl ester | HMDB | | Propane, 1-isothiocyanato-2-methyl- (9ci) | HMDB | | Thiocyanic acid, 2-methylpropyl ester | HMDB | | 1-Isothiocyanato-2-methyl-propane | HMDB | | 1-Isothiocyanato-2-methylpropane | biospider | | Propane, 1-isothiocyanato-2-methyl- | biospider | | Propane, 1-isothiocyanato-2-methyl- (9CI) | biospider | | Thiocyanic Acid, 2-methylpropyl Ester | biospider |
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| Predicted Properties | |
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| Chemical Formula | C5H9NS |
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| IUPAC name | 1-isothiocyanato-2-methylpropane |
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| InChI Identifier | InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 |
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| InChI Key | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)CN=C=S |
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| Average Molecular Weight | 115.197 |
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| Monoisotopic Molecular Weight | 115.045569983 |
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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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| 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 | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Boiling Pt : 160 oC | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | 2.82 | AUGUSTIN,S ET AL. (1987) |
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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 | Isobutyl isothiocyanate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0596-9000000000-a658553b8abd107e0f62 | Spectrum | | Predicted GC-MS | Isobutyl isothiocyanate, 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 | splash10-066r-5900000000-c41db98788b936425d08 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9100000000-97a0186a3758a101b844 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-3dd66ef5aa8c2d9439b5 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2900000000-db560f87c95c881627fa | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fr-8900000000-0cd0f9f47957c95e2292 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-09559d186adbce832ff0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2900000000-d6de60ecb206d08e0615 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-286b63d3516de7d14a12 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-286b63d3516de7d14a12 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-6900000000-bb6af81285fa888cce0a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-a894a387324982a8e844 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9000000000-69bb2fd15475a0cd10ab | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 62183 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 68960 |
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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 | HMDB32345 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | 1873 |
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| Dr. Duke ID | ISOBUTYL-ISOTHIOCYANATE |
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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 | rw1586761 |
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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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| 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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