| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:04:08 UTC |
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| Update Date | 2016-11-09 01:23:19 UTC |
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| Accession Number | CHEM045318 |
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| Identification |
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| Common Name | tert-butyl isocyanate |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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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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| TERT-butyl isocyanic acid | Generator | | 1,1-Dimethylethyl isocyanate | MeSH |
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| Chemical Formula | C5H9NO |
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| Average Molecular Mass | 99.133 g/mol |
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| Monoisotopic Mass | 99.068 g/mol |
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| CAS Registry Number | 1609-86-5 |
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| IUPAC Name | 2-isocyanato-2-methylpropane |
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| Traditional Name | 2-isocyanato-2-methylpropane |
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| SMILES | CC(C)(C)N=C=O |
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| InChI Identifier | InChI=1S/C5H9NO/c1-5(2,3)6-4-7/h1-3H3 |
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| InChI Key | MGOLNIXAPIAKFM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O. |
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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 | Isocyanates |
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| Direct Parent | Isocyanates |
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| Alternative Parents | |
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| Substituents | - Isocyanate
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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| 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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 62412 |
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| Kegg Compound ID | Not Available |
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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 | Not Available |
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