| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 18:38:08 UTC |
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| Update date | 2019-11-26 03:21:36 UTC |
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| Primary ID | FDB030109 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (2R)-2-hydroxy-2-methylbutanenitrile |
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| 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. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | |
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| Chemical Formula | C5H9NO |
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| IUPAC name | (2R)-2-hydroxy-2-methylbutanenitrile |
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| InChI Identifier | InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 |
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| InChI Key | VMEHOTODTPXCKT-RXMQYKEDSA-N |
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| Isomeric SMILES | CC[C@@](C)(O)C#N |
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| Average Molecular Weight | 99.1311 |
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| Monoisotopic Molecular Weight | 99.068413915 |
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| Classification |
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| 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 ). |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Alcohols and polyols |
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| Direct Parent | Tertiary alcohols |
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| Alternative Parents | |
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| Substituents | - Tertiary alcohol
- Alpha-hydroxynitrile
- Cyanohydrin
- Nitrile
- Carbonitrile
- 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 | |
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| Ontology |
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| Ontology | No ontology term |
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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 | Not Available | |
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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 | (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 |
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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 | splash10-0ue9-8900000000-4b1cda9886763f383af9 | 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 |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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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 | Not Available |
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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 | Not Available |
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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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