Isobutyl 3-Oxobutanoate 乙酰乙酸异丁酯

CAS 7779-75-1 MFCD00059349

化学结构图

7779-75-1
SMILES: CC(=O)CC(=O)OCC(C)C

化学属性

Mol. FormulaC8H14O3
Mol. Weight158.20
Density0.98 g/mL at 25 °C(lit.)
Boiling Point100 °C at 22 mmHg
Refractive index1.4230 to 1.4260
Flash Point78°C
Appearance 无色液体。呈甜的白兰地、水果香和水果味。沸点196℃或84.5℃(1466Pa)。不溶于水，溶于乙醇和油脂。
Melting Point177-179 °C

别名和识别编码

Chemical NameIsobutyl 3-Oxobutanoate
MDL NumberMFCD00059349
CAS Number7779-75-1
Synonym Isobutyl 3-oxobutanoate {LY} Isobutyl 3-oxobutanoate {} {LY} Isobutyl 3-oxobutanoate {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {} {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {} {} {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl 3-oxobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY}
PubChem Substance ID87562339
Beilstein Registry Number3(4)1536
EC Number231-937-5
Reaxys-RN1761405
Chemical Name Translation乙酰乙酸异丁酯
LabNetwork Molecule IDLN00241835
Canonical SMILESCC(CC(OCC(C)C)=O)=O
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分类

  • {Chemicalbook} 食品添加剂: 食用香料（增香剂）: 天然等同香料和人造香
  • {SNA} Building Blocks, C8 to C9, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks

相关文献及参考

  • Beilstein:3(4)1536

安全信息

WGK Germany3
Personal Protective Equipment Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) Eyeshields, Gloves, half-mask respirator (EU), half-mask respirator (US), multi-purpose combination respirator cartridge (US) Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Signal word
Hazard statements
  • H227 Combustible liquid 可燃液体
Precautionary statements
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking. 远离热源/火花/明火/热的表面。——禁止吸烟。
  • P332+P313
  • P370+P378
  • P305+P351+P338+P337+P313
  • P302+P350
  • P337+P313
  • P302+P352+P332+P313+
GHS Symbol
Storage condition -20°C {LY} -20°C {} {LY} -20°C {} {} {LY} -20°C {} {} {} {LY} -20°C {} {} {} {} {LY} -20°C {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {

其他信息

  • 用途一:用于有机合成
  • 用途二:食品用香料。
  • Sigma Aldrich:7779-75-1(sigmaaldrich)
  • 下游产品:尼索地平
  • FEMA:2177
  • 上游原料:异丁醇 --> 二乙烯酮 --> 甲烷 --> 异丁酸钠 --> 乙酸异丁酯
  • 乙酰乙酸异丁酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 A0814 乙酰乙酸异丁酯 Isobutyl Acetoacetate 500ML 1940元 2014/06/02 A0814 乙酰乙酸异丁酯 Isobutyl Acetoacetate 25ML 247元
  • 参考质量标准:FAO/WHO，1999 折射率(n D 20 ) 1.422～1.432 相对密度(d 25 25 ) 0.970
  • MOL 文件:7779-75-1.mol
  • TCI Shanghai:乙酰乙酸异丁酯 Isobutyl Acetoacetate,>;98.0%(GC)(7779-75-1)
  • 方法一:由乙酸异丁酯在异丁酸钠存在下加热而得。
  • 图谱信息:乙酰乙酸异丁酯(7779-75-1)红外图谱(IR2) 乙酰乙酸异丁酯(7779-75-1)核磁图( 13 CNMR) 乙酰乙酸异丁酯(7779-75-1)质谱(MS) 乙酰乙酸异丁酯(7779-75-1)核磁图( 1 HNMR) 乙酰乙酸异丁酯(7779-75-1)红外图谱(IR1)
  • 使用限量:FEMA(mg/kg)：饮料4.0；冷饮7.0；糖果、焙烤制品25.0。 FDA，§172．515(2000)：适量为限。
  • 毒性:GRAS(FEMA)。

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Esters - Carbonyl Compounds
  6. C8 to C9 - Esters

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