| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-05-07 18:38:08 UTC |
|---|
| Update date | 2019-11-26 03:21:36 UTC |
|---|
| Primary ID | FDB030109 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | (2R)-2-hydroxy-2-methylbutanenitrile |
|---|
| Description | (2r)-2-hydroxy-2-methylbutanenitrile, also known as (R)-butan-2-one cyanohydrin, is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ) (2r)-2-hydroxy-2-methylbutanenitrile is soluble (in water) and a very weakly acidic compound (based on its pKa). (2r)-2-hydroxy-2-methylbutanenitrile can be found in a number of food items such as poppy, elderberry, banana, and cinnamon, which makes (2r)-2-hydroxy-2-methylbutanenitrile a potential biomarker for the consumption of these food products. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C5H9NO |
|---|
| IUPAC name | (2R)-2-hydroxy-2-methylbutanenitrile |
|---|
| InChI Identifier | InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 |
|---|
| InChI Key | VMEHOTODTPXCKT-RXMQYKEDSA-N |
|---|
| Isomeric SMILES | CC[C@@](C)(O)C#N |
|---|
| Average Molecular Weight | 99.1311 |
|---|
| Monoisotopic Molecular Weight | 99.068413915 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Alcohols and polyols |
|---|
| Direct Parent | Tertiary alcohols |
|---|
| Alternative Parents | |
|---|
| Substituents | - Tertiary alcohol
- Alpha-hydroxynitrile
- Cyanohydrin
- Nitrile
- Carbonitrile
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| 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 | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| 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 | (2R)-2-hydroxy-2-methylbutanenitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fr-9000000000-88d46df9c2150f8b8f19 | Spectrum | | Predicted GC-MS | (2R)-2-hydroxy-2-methylbutanenitrile, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00g3-9400000000-97f3ec6e2fed4de1662f | Spectrum | | Predicted GC-MS | (2R)-2-hydroxy-2-methylbutanenitrile, 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 | splash10-0ue9-8900000000-4b1cda9886763f383af9 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fsi-9200000000-6bfd1f380c40c2ad9643 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9000000000-43ffba1a5a84543676fe | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-e918a7872b51cd5fa521 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-2b3f108f5270636679b9 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0g59-9000000000-1bdc857dd1d717408c15 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9000000000-159bda552f1b31948abe | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a59-9000000000-c14460958f25c8d2d4a9 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pb9-9000000000-8c9ec91e633b064112ed | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001j-9000000000-3c520c286009b14fd6e6 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-9000000000-5fca23173994b620627f | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ue9-9000000000-1e04a2e96bbbdc1a5d46 | 2021-10-12 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| 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 | Not Available |
|---|
| 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 | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
