Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:08:43 UTC |
---|
Update date | 2020-02-24 19:10:58 UTC |
---|
Primary ID | FDB009641 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Isobutyl isothiocyanate |
---|
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. |
---|
CAS Number | 591-82-2 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
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 |
|
---|
Predicted Properties | |
---|
Chemical Formula | C5H9NS |
---|
IUPAC name | 1-isothiocyanato-2-methylpropane |
---|
InChI Identifier | InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 |
---|
InChI Key | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(C)CN=C=S |
---|
Average Molecular Weight | 115.197 |
---|
Monoisotopic Molecular Weight | 115.045569983 |
---|
Classification |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organosulfur compounds |
---|
Class | Isothiocyanates |
---|
Sub Class | Not Available |
---|
Direct Parent | Isothiocyanates |
---|
Alternative Parents | |
---|
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
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | Not Available | |
---|
Melting Point | Not Available | |
---|
Boiling Point | Boiling Pt : 160 oC | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | 2.82 | AUGUSTIN,S ET AL. (1987) |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
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 |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
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 |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 62183 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 68960 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB32345 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | 1873 |
---|
Dr. Duke ID | ISOBUTYL-ISOTHIOCYANATE |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | rw1586761 |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Flavor | Citations |
---|
green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
|
|
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
---|