{"Adverse Effects":"Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.","Aliases":["Nitrous acid, 2-methylpropyl ester","Nitrous acid, isobutyl ester","NCI-C61052","Dtxcid70750","Chebi:46643","2-methylpropyl nitrite;isobutyl nitrite","208-819-7","Isobutylnitrite","nitrous acid 2-methylpropyl ester","Isobutylnitrit","IBN","Mfcd00002056","(Ch3)2chch2ono","Blackjack","Cas-542-56-3","CCRIS 1099","HSDB 4368","Einecs 208-819-7","Brn 1699518","i-butylnitrite","iso-butyl nitrite","Isobutyl nitrite, 95%","4-01-00-01595","Schembl190439","2-methyl-1-nitrosooxy-propane","Chembl1526886","Tox21_202411","Tox21_302863","MSK164344","Akos015915458","FI63271","Ncgc00091558-01","Ncgc00091558-02","Ncgc00256551-01","Ncgc00259960-01","LS-13005","I0528","NS00021203","En300-120670","Isobutyl nitrite stab. with potassium carbonate"],"Boiling Point":"153 °","CAS":"542-56-3","Chemical Classes":"Nitrogen Compounds -\u003e Nitrates and Nitrites","ChemicalClasses":["alkyl nitrite"],"Chirality":"achiral","Color/Form":"COLORLESS LIQUID","DTXSID":"3020750","Density":"0.87 at 72 °F (NTP, 1992) - Less dense than water; will float g/cm\u003csup\u003e3\u003c/sup\u003e","Erowid Experience Reports":[],"Esters":[],"European Community (EC) Number":"208-819-7","Flash Point":"-10 °F (NTP, 1992)","Formating":[],"HMDB ID":"HMDB0253612","HeavyAtomCount":7,"IUPACName":"2-methylpropyl nitrite","InChI":"InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3","InChIKey":"APNSGVMLAYLYCT-UHFFFAOYSA-N","Interactions":"PRETREATMENT WITH A SINGLE DOSE OF METHYLENE BLUE PREVENTS THE METHEMOGLOBIN FORMATION AND PROTECTS AGAINST THE LETHALITY OF THE BUTYL NITRITES IN MICE.","MeSH Headers":[{"Id":"M0069308","Link":"https://id.nlm.nih.gov/mesh/M0069308.html","Name":"isobutyl nitrite","Ref":49},{"Id":"DescTree","Link":"https://www.nlm.nih.gov/mesh/meshhome.html","Name":"MeSH Tree","Ref":51},{"Id":"PubMed from MeSH","Link":"https://www.nlm.nih.gov/mesh/meshhome.html","Name":null,"Ref":68},{"Id":"M0022559","Link":"https://id.nlm.nih.gov/mesh/M0022559.html","Name":"Vasodilator Agents","Ref":69}],"MeSH Pharmacological Classification":[{"Id":"M0022559","Link":"https://id.nlm.nih.gov/mesh/M0022559.html","Name":"Vasodilator Agent","Ref":69}],"MolecularFormula":"C\u003csub\u003e4\u003c/sub\u003eH\u003csub\u003e9\u003c/sub\u003eNO\u003csub\u003e2\u003c/sub\u003e","MolecularWeight":"103.12 g/mol","Physical Description":"Isobutyl nitrite is a clear colorless to pale yellow liquid. Boiling point 154.4 °F (68 °C).","PubChemId":10958,"PubChemTitle":"Isobutyl nitrite","Records":{"UNII":{"Impurities":[]}},"Reddit Experience Reports":[],"RefChem":"791638","RefCount":3,"RefCur":"","References":[{"Name":"Wikipedia","Urls":[{"Link":"https://en.wikipedia.org/wiki/Isobutyl_nitrite","Name":"Isobutyl nitrite","Sub":false}]},{"Name":"Wikidata","Urls":[{"Link":"https://www.wikidata.org/wiki/Q1151479","Name":"Isobutyl nitrite","Sub":false}]},{"Name":"PubChem","Urls":[{"Link":"https://pubchem.ncbi.nlm.nih.gov/compound/10958","Name":"Isobutyl nitrite","Sub":false}]},{"Name":"Common Chemistry","Urls":[{"Link":"https://commonchemistry.cas.org/detail?cas_rn=542-56-3","Name":"Isobutyl nitrite","Sub":false}]},{"Name":"HMDB","Urls":[{"Link":"https://hmdb.ca/metabolites/HMDB0253612","Name":"Isobutyl nitrite","Sub":false}]},{"Name":"UNII","Urls":[{"Link":"https://gsrs.ncats.nih.gov/ginas/app/ui/substances/GW9WAB6QOM","Name":"Isobutyl nitrite","Sub":false}]},{"Name":"EPA DSSTox","Urls":[{"Link":"https://comptox.epa.gov/dashboard/chemical/details/DTXSID3020750","Name":"Isobutyl nitrite","Sub":false}]}],"Refs":["National Center for Biotechnology Information. PubChem Compound Summary for CID 10958, Isobutyl nitrite. Accessed August 22, 2026. \u003ca href=https://pubchem.ncbi.nlm.nih.gov/compound/10958\u003ehttps://pubchem.ncbi.nlm.nih.gov/compound/10958\u003c/a\u003e","U.S. Food and Drug Administration; National Center for Advancing Translational Sciences. Isobutyl nitrite. UNII: GW9WAB6QOM. Global Substance Registration System. Accessed August 22, 2026. \u003ca href=https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GW9WAB6QOM\u003ehttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/GW9WAB6QOM\u003c/a\u003e"],"SMILES":"CC(C)CON=O","SaltData":[],"Salts":[],"Solubility":"less than 1 mg/mL at 66 °F (NTP, 1992)","StereoisomerData":[],"Stereoisomers":[],"Structure":"\u003csvg xmlns=\"http://www.w3.org/2000/svg\" preserveAspectRatio=\"none\" style=\"display:block\" viewBox=\"0 0 69.97 26.88\"\u003e\u003crect width=\"100%\" height=\"100%\" fill=\"#fff\"/\u003e\u003cdesc\u003eGenerated by the Chemistry Development Kit (http://github.com/cdk)\u003c/desc\u003e\u003cg fill=\"#ff0d0d\" stroke=\"#000\" stroke-linecap=\"round\" stroke-linejoin=\"round\" stroke-width=\".8\"\u003e\u003cpath fill=\"#fff\" stroke=\"none\" d=\"M0 0h70v27H0z\"/\u003e\u003cg class=\"mol\"\u003e\u003cpath d=\"m1.106 3.06 13.199 7.62M14.305 10.68v15.24M14.305 10.68l13.198-7.62M27.503 3.06l9.59 5.537M44.309 8.597l6.311-3.644\" class=\"bond\"/\u003e\u003cg class=\"bond\"\u003e\u003cpath d=\"m57.788 3.898 6.311 3.643M56.569 6.009l6.311 3.644\"/\u003e\u003cpath stroke=\"#3050f8\" d=\"m57.788 3.898 3.156 1.822\" class=\"hi\"/\u003e\u003cpath stroke=\"#ff0d0d\" d=\"M64.099 7.541 60.944 5.72\" class=\"hi\"/\u003e\u003cpath stroke=\"#3050f8\" d=\"m56.569 6.009 3.156 1.822\" class=\"hi\"/\u003e\u003cpath stroke=\"#ff0d0d\" d=\"m62.88 9.653-3.155-1.822\" class=\"hi\"/\u003e\u003c/g\u003e\u003cpath stroke=\"none\" d=\"M40.704 8.635q-.738 0-1.173.554-.428.548-.428 1.494 0 .947.428 1.495.435.547 1.173.547t1.167-.547.429-1.495q0-.946-.429-1.494-.429-.554-1.167-.554m0-.547q1.054 0 1.679.708.631.703.631 1.887 0 1.179-.631 1.887-.625.703-1.679.703t-1.685-.703-.631-1.887.631-1.887q.631-.708 1.685-.708\" class=\"atom\"/\u003e\u003cpath fill=\"#3050f8\" stroke=\"none\" d=\"M52.006.56h.911l2.215 4.185V.56h.66v5.001h-.91l-2.221-4.185v4.185h-.655z\" class=\"atom\"/\u003e\u003cpath stroke=\"none\" d=\"M67.101 8.635q-.739 0-1.173.554-.429.548-.429 1.494 0 .947.429 1.495.434.547 1.173.547.738 0 1.166-.547.429-.548.429-1.495 0-.946-.429-1.494-.428-.554-1.166-.554m0-.547q1.053 0 1.678.708.631.703.631 1.887 0 1.179-.631 1.887-.625.703-1.678.703-1.054 0-1.685-.703-.631-.702-.631-1.887 0-1.184.631-1.887.631-.708 1.685-.708\" class=\"atom\"/\u003e\u003cpath stroke=\"#ff0d0d\" d=\"m37.093 8.597-4.795-2.768M44.309 8.597l3.156-1.822\" class=\"hi\"/\u003e\u003cpath stroke=\"#3050f8\" d=\"m50.62 4.953-3.155 1.822\" class=\"hi\"/\u003e\u003c/g\u003e\u003c/g\u003e\u003c/svg\u003e","Title":"Isobutyl nitrite","Toxicity Data":"LC50 (rat) = 777 ppm/4h","UNII":"GW9WAB6QOM","Wikidata":"Q1151479","Wikipedia":"Isobutyl_nitrite","XLogP":1.4}