CAS: 109-15-9; Octyl Isobutyrate

该化合物是辛醇和异丁酸产生的酯;黄黄液的颜色无色,具有水果味,在香味和口味行业有用;该化合物以其低挥发性低和相对高的沸点而著称,有助于其各种应用的稳定性;八丁基异丁酸在有机溶剂中溶解,但水溶性有限,反映其疏水性;由于其感性能,通常用作塑胶剂,溶剂和化妆品配方;此外,该化合物具有低毒性,适于用于与皮肤接触的产品;但与许多酯一样,在处理时应当谨慎,以避免潜在刺激.

英文名称Octyl Isobutyrate
中文名称异丁酸辛酯
IUPAC名称Octyl isobutyrate
其它别名2-甲基丙酸辛酯; Propanoic Acid, 2-Methyl-, Octyl Ester,2-Methyl-Propanoic Aci Acetyl Ester,Acetyl 2-Methylpropanoate,Ent 24265,Isobutyric Acid, Octyl Ester,N-Octyl Isobutyrate,Octyl 2-Methylpropanoate
CAS编号109-15-9
MFCD编号:MFCD00048933
EINECS号:203-651-0
分子式:C12H24O2
分子量:200.32
产品CID: 126676
产品分类有机原料→分子砌块→脂肪链类化合物

相似结构搜索
InChIKey: PQCYCHFQWMNQRJ-UHFFFAOYSA-N
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3…
计算化学: 氢键受体数2.0氢键供体数0.0可旋转键数8.0

相似化合物

6624-71-1 2349-07-7 167871-30-9

物理性质

熔点-56 °C
沸点245 °C at 760 mmHg
闪点96°C
密度0.856 g/mL at 25 °C(文献)
PSA:26.3
LogP:3.5461
折射率n 20/D 1.421(文献)
蒸汽压0.0609 mmHg at 25 °C
溶解性1 ml in 1 ml 95% alcohol (in ethanol)
外观形态无色液体
储存条件Store at room temperature, keep dry and cool
产品应用异丁酸辛酯(109-15-9)的用途:GB 2760―1996规定为允许使用的食用香料.
性质描述沸点 245°C ,密度 0.856g/mLat 25°C ,折光率 n 20/D 1.421 ,闪点 206°F

MSDS等安全信息

GHS符号GHS07
警示词Warning
危险描述H302-H315-H319-H335
防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
安全声明The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of octyl isobutyrate as described in this safety assessment. Data from read-across analog hexyl isobutyrate (CAS # 2349-07-7) show that octyl isobutyrate is not expected to be genotoxic. Data on analog propyl (2S)-2-(1,1-dimethylpropoxy)-propanoate (CAS # 319002-92-1) provide a calculated Margin of Exposure (MOE) greater than 100 for the repeated dose and reproductive toxicity endpoints. Data from analog hexyl 2-methylbutyrate (CAS # 10032-15-2) provided octyl isobutyrate a No Expected Sensitization Induction Level (NESIL) of 7000 μg/cm2 for the skin sensitization endpoint. It is not expected to be phototoxic/photoallergenic based on an evaluation of thee ultraviolet/visible (UV/Vis) spectra. The local respiratory toxicity endpoint was evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure to is below the TTC (1.4 mg/day).
WGK Germany2

上下游产品

2-Methyl-oxirane-2-carboxylic acid °Ctyl ester °Ctanol 2-Methylpropionic anhydride isobutyric Acid

合成工艺路线路线简述

辛醇,异丁酸置于trimethylcyclohexylammonium Methanesulfonate,对甲苯磺酸体系中,化学反应 2.0H,以85%的收率获得异丁酸辛酯
参考文献:新型布朗斯台德酸性深共熔溶剂,作为羧酸与醇酯化的反应介质
标题:新型布朗斯台德酸性深共熔溶剂,作为羧酸与醇酯化的反应介质
摘要:通过将新的甲磺酸季铵盐与对甲苯磺酸(ptsa)混合,可以制备出新的无卤布朗斯台德酸性深共熔溶剂(des ).它们已用作双重溶剂催化剂,用于试剂摩尔比为1:1的几种羧酸与不同醇的酯化反应.该方法温和,安全且简单.高活性的des易于恢复和可重复使用,使该方法高效且环保.为了通过非常好的收率获得各种酯,进行了通过阳离子变化获得的des性质的可调性.
Doi:10.1016/j.Tetlet.2012.07.063