{"id":49454,"date":"2024-05-30T18:10:13","date_gmt":"2024-05-30T10:10:13","guid":{"rendered":"http:\/\/www.newtopchem.com\/archives\/49454"},"modified":"2024-05-30T18:10:13","modified_gmt":"2024-05-30T10:10:13","slug":"butyl-isobutyrate","status":"publish","type":"post","link":"http:\/\/www.newtopchem.com\/archives\/49454","title":{"rendered":"Butyl isobutyrate","gt_translate_keys":[{"key":"rendered","format":"text"}]},"content":{"rendered":"<p><img decoding=\"async\" loading=\"lazy\" class=\"alignnone size-full wp-image-49453\" src=\"http:\/\/www.newtopchem.com\/wp-content\/uploads\/2024\/05\/c59b288fc0f344b6be382179fbdb4169.gif\" width=\"317\" height=\"227\" alt=\"Butyl isobutyrate structural formula\" \/><\/p>\n<p>Structural formula<\/p>\n<table class=\"summary-table table table-striped table-bordered\">\n<col width=\"90\" \/>\n<tbody>\n<tr>\n<th scope=\"row\">Business number<\/th>\n<td>02CU<\/td>\n<\/tr>\n<tr>\n<th scope=\"row\">Molecular formula<\/th>\n<td>C8H16O2<\/td>\n<\/tr>\n<tr>\n<th scope=\"row\">Molecular weight<\/th>\n<td>144.21<\/td>\n<\/tr>\n<tr>\n<th scope=\"row\">label<\/th>\n<td>\n<p>                         Butyl-2-methylpropionate,<\/p>\n<p>                         2-Methylbutylpropionate,<\/p>\n<p>                         n-Butyl isobutyrate,<\/p>\n<p>                         (CH3)2CHCO2(CH2)3CH3,<\/p>\n<p>                         N-butyl isobutyrate,<\/p>\n<p>                         N-butyl 2-methylpropanoate,<\/p>\n<p>                         2-Methyl-propanoic acid ester,<\/p>\n<p>                         2-Methylpropanoic acidbutylester,<\/p>\n<p>                         Butyl ester of 2-methylpropanoic acid,<\/p>\n<p>                         Butyl isobutanoate,<\/p>\n<p>                         Butylisobutanoate,<\/p>\n<p>                         Isobutyric acid, butyl ester,<\/p>\n<p>                         Flavors and fragrances<\/p>\n<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<ul class=\"nav nav-tabs\">\n<li class=\"active\"><a href=\"#bh\">Numbering system<\/a><\/li>\n<li><a href=\"#wx\">Physical property data<\/a><\/li>\n<li><a href=\"#dl\">Toxicological data<\/a><\/li>\n<li><a href=\"#st\">Ecological data<\/a><\/li>\n<li><a href=\"#fz\">Molecular structure data<\/a><\/li>\n<li><a href=\"#js\">Computing chemical data<\/a><\/li>\n<li class=\"dropdown pull-right\">\n                     <a href=\"\" class=\"dropdown-toggle\">More <span class=\"caret\"><\/span><\/a><\/p>\n<ul class=\"dropdown-menu\" role=\"menu\">\n<li><a href=\"#xz\">Properties and Stability<\/a><\/li>\n<li><a href=\"#zc\">Storage method<\/a><\/li>\n<li><a href=\"#hc\">Synthesis method<\/a><\/li>\n<li><a href=\"#yt\">Purpose<\/a><\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<h2 id=\"bh\">Numbering system<\/h2>\n<p><b>CAS number:<\/b>97-87-0<\/p>\n<p><b>MDL number:<\/b>MFCD00028773<\/p>\n<p><b>EINECS number:<\/b>202-614-6<\/p>\n<p><b>RTECS number:<\/b>UA2466945<\/p>\n<p><b>BRN number:<\/b>None<\/p>\n<p><b>PubChem number:<\/b>24900902<\/p>\n<h2 id=\"wx\">Physical property data<\/h2>\n<p><p>1. Properties: colorless liquid with a strong fruity aroma like fresh apple and pineapple.  <\/p>\n<p>2. Density (g\/mL, 25\u2103): 0.862 <\/p>\n<p>3. Relative density (20\u2103, 4\u2103): 0.8618<\/p>\n<p>4. Relative  Density (25\u2103, 4\u2103): 0.7984<sup>87.5<\/sup><\/p>\n<p>5. Boiling point (\u00baC, normal pressure): 155-156 <\/p>\n<p>6. Refractive index at room temperature  (n<sup>20<\/sup>): 1.4025<\/p>\n<p>7. Refractive index: 1.401<\/p>\n<p>8. Flash point (\u00baC): 45<\/p>\n<p>9  . Specific rotation (\u00ba): Undetermined<\/p>\n<p>10. Autoignition point or ignition temperature (\u00baC): Undetermined<\/p>\n<p>11. Vapor pressure (mmHg, \u00baC): Undetermined  <\/p>\n<p>12. Saturated vapor pressure (kPa, \u00baC): Undetermined<\/p>\n<p>13. Heat of combustion (KJ\/mol): Undetermined<\/p>\n<p>14. Critical temperature  (\u00baC): Undetermined<\/p>\n<p>15. Critical pressure (KPa): Undetermined<\/p>\n<p>16. Log value of oil-water (octanol\/water) partition coefficient: Undetermined<\/p>\n<p>17. Explosion upper limit (%, V\/V): Undetermined<\/p>\n<p>18. Explosion lower limit (%, V\/V): Undetermined<\/p>\n<p>19. Solubility  : Miscible in ethanol, ether and most non-volatile oils, insoluble in propylene glycol, glycerol and water.  <\/p>\n<\/p>\n<h2 id=\"dl\">Toxicological data<\/h2>\n<p>\n     <span style=\"font-family:Arial\">Rat acute oral<span style=\"font-family:Arial\">LD50<\/span>, rabbit transdermal<span style=\"font-family:Arial;\">LD50<\/span> are all &gt; 5<span style=\"font-family:Arial\">g\/kg<\/span>.  In the closing condition\ufffd, The product was applied on rabbit skin and no irritation was found after 1 day.  A two-day closed skin contact test was conducted on humans with 4% petroleum jelly and no irritation was found.  <\/span>\n     <\/p>\n<h2 id=\"st\">Ecological data<\/h2>\n<p>\n     None\n     <\/p>\n<h2 id=\"fz\">Molecular structure data<\/h2>\n<p><p>1. Molar refractive index: 40.84<\/p>\n<p>2. Molar volume (cm<sup>3<\/sup>\/mol): 164.4<\/p>\n<p>3. Isotonic specific volume (90.2K  ): 372.5<\/p>\n<p>4. Surface tension (dyne\/cm): 26.3<\/p>\n<p>5. Polarizability (10-24cm3): 16.19<\/p>\n<\/p>\n<h2 id=\"js\">Compute chemical data<\/h2>\n<p><p>1. Reference value for hydrophobic parameter calculation (XlogP): 2.4<\/P><\/p>\n<p>2. Number of hydrogen bond donors: 0<\/p>\n<p>3. Number of hydrogen bond acceptors: 2<\/p>\n<p>4. Number of rotatable chemical bonds: 5<\/p>\n<p>5. Number of tautomers: none<\/p>\n<p>6. Topological molecule polar surface area 26.3<\/p>\n<p>7. Number of heavy atoms: 10<\/p>\n<p>8. Surface charge: 0<\/p>\n<p>9. Complexity: 97.4<\/p>\n<p>10. Number of isotope atoms: 0<\/p>\n<p>11. Determine the number of atomic stereocenters: 0<\/p>\n<p>12. Uncertain number of atomic stereocenters: 0<\/p>\n<p>13. Determine the number of chemical bond stereocenters: 0  <\/p>\n<p>14. Number of uncertain chemical bond stereocenters: 0<\/p>\n<p>15. Number of covalent bond units: 1<\/p>\n<\/p>\n<h2 id=\"xz\">Properties and stability<\/h2>\n<p>\n     None\n     <\/p>\n<h2 id=\"zc\">Storage method<\/h2>\n<p>\n     None\n     <\/p>\n<h2 id=\"hc\">Synthesis method<\/h2>\n<p><p>1.<span style=\"font-family:Arial\">Produced by catalysis of isobutyric acid and n-butanol in the presence of concentrated sulfuric acid.  <\/span><\/p>\n<\/p>\n<h2 id=\"yt\">Purpose<\/h2>\n<p><p>Mainly used for preparing pineapple, apple and berry type flavors.  <span style=\"font-family:Arial\">It is used as a modifier for top fragrance in daily chemical fragrances.  <\/span><\/p>\n<\/p>\n<p>     extended-reading:<a href=\"https:\/\/www.bdmaee.net\/niax-c-41-liquid-tertiary-amine-catalyst-momentive\/\">https:\/\/www.bdmaee.net\/niax-c-41-liquid-tertiary-amine-catalyst-momentive\/<\/a><\/br>extended-reading:<a href=\"https:\/\/www.newtopchem.com\/archives\/44621\">https:\/\/www.newtopchem.com\/archives\/44621<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/u-cat-1102-catalyst-cas135176-05-4-sanyo-japan\/\">https:\/\/www.bdmaee.net\/u-cat-1102-catalyst-cas135176-05-4-sanyo-japan\/<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/22-dimorpholinodiethylether-3\/\">https:\/\/www.bdmaee.net\/22-dimorpholinodiethylether-3\/<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/author\/newtopchem\/\">https:\/\/www.bdmaee.net\/author\/newtopchem\/<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/niax-b-26-delayed-foaming-tertiary-amine-catalyst-momentive\/\">https:\/\/www.bdmaee.net\/niax-b-26-delayed-foaming-tertiary-amine-catalyst-momentive\/<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/08\/33-5.jpg\">https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/08\/33-5.jpg<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/niax-lc-5630-thermosensitive-catalyst-momentive\/\">https:\/\/www.bdmaee.net\/niax-lc-5630-thermosensitive-catalyst-momentive\/<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/bis3-dimethylaminopropylamino-2-propanol-2\/\">https:\/\/www.bdmaee.net\/bis3-dimethylaminopropylamino-2-propanol-2\/<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/08\/-37-low-odor-polyurethane-rigid-foam-catalyst-polyurethane-rigid-foam-catalyst.pdf\">https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/08\/-37-low-odor-polyurethane-rigid-foam-catalyst-polyurethane-rigid-foam-catalyst.pdf<\/a><\/p>\n","protected":false,"gt_translate_keys":[{"key":"rendered","format":"html"}]},"excerpt":{"rendered":"<p>Structural formula Business number 02CU Molecular formu&#8230;<\/p>\n","protected":false,"gt_translate_keys":[{"key":"rendered","format":"html"}]},"author":1,"featured_media":49453,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[6],"tags":[15481],"gt_translate_keys":[{"key":"link","format":"url"}],"_links":{"self":[{"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/posts\/49454"}],"collection":[{"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/comments?post=49454"}],"version-history":[{"count":0,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/posts\/49454\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/media\/49453"}],"wp:attachment":[{"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/media?parent=49454"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/categories?post=49454"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/tags?post=49454"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}