| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:33:15 UTC |
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| Update Date | 2016-11-09 01:09:16 UTC |
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| Accession Number | CHEM004042 |
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| Identification |
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| Common Name | Isobutyronitrile |
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| Class | Small Molecule |
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| Description | An aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. |
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| Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 1-Cyano-1-methylethane | ChEBI | | 2-Cyanopropane | ChEBI | | 2-Methylpropane nitrile | ChEBI | | 2-Methylpropanenitrile | ChEBI | | 2-Methylpropionitrile | ChEBI | | alpha-Methylpropanenitrile | ChEBI | | Dimethylacetonitrile | ChEBI | | Isopropyl cyanide | ChEBI | | Isopropyl nitrile | ChEBI | | Isopropylnitrile | ChEBI | | a-Methylpropanenitrile | Generator | | Α-methylpropanenitrile | Generator | | Isobutyronitrile | MetaCyc |
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| Chemical Formula | C4H7N |
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| Average Molecular Mass | 69.107 g/mol |
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| Monoisotopic Mass | 69.058 g/mol |
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| CAS Registry Number | 78-82-0 |
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| IUPAC Name | 2-methylpropanenitrile |
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| Traditional Name | isobutyronitrile |
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| SMILES | CC(C)C#N |
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| InChI Identifier | InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3 |
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| InChI Key | LRDFRRGEGBBSRN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. |
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| Kingdom | Organic compounds |
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| Super Class | Organic nitrogen compounds |
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| Class | Organonitrogen compounds |
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| Sub Class | Organic cyanides |
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| Direct Parent | Nitriles |
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| Alternative Parents | |
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| Substituents | - Nitrile
- Carbonitrile
- Organopnictogen compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Isopropyl_cyanide |
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| Chemspider ID | Not Available |
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| ChEBI ID | 28638 |
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| PubChem Compound ID | 6559 |
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| Kegg Compound ID | C02420 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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