Isobutyl isobutyrate 异丁酸异丁酯

CAS 97-85-8 MFCD00008916

化学结构图

97-85-8
SMILES: CC(C)COC(=O)C(C)C

化学属性

Mol. FormulaC8H16O2
Mol. Weight144
Density0.855
Refractive index1.3970 to 1.4010
Flash Point42°C(lit.)
TSCAYes
Boiling Point145-152
Melting Point-81
Autoignition Point810 °F
Vapor Pressure1 mmHg ( 39.9 °C)
Solubility不溶于水,可混溶于醇、醚、酮。

别名和识别编码

Chemical NameIsobutyl isobutyrate
MDL NumberMFCD00008916
CAS Number97-85-8
EC Number202-612-5
Beilstein Registry Number1701355
Synonym 2-Methylpropansäureisobutylester 2-Methylpropyl 2-methylpropanoate 2-Methylpropyl 2-methylpropionate 2-Methylpropyl isobutyrate 2-Methylpropyl-2-methylpropanoat 2-甲基丙基-2-甲基丙酸酯 C8H16O2 (isobutyric acid isobutyl ester) ISOBUTYRIC ACID ISOBUTYL ESTER Isobuttersäure-isobutylester Isobuttersäureisobutylester Isobutyl 2-methylpropanoate Isobutyric acid isobutyl ester femanumber2189 isobutyl isobutanoate isobutylesterkyselinyisomaselne 异丁酸异丁酯
Merck Number5145
PubChem Substance ID87571674
Reaxys-RN1701355
Chemical Name Translation异丁酸异丁酯
Wiswesser Line Notation1Y1&VO1Y1&1
LabNetwork Molecule IDLN00196741
InChIInChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
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分类

  • {uni_hamburg} no charge; ester; 1fragment
  • {SNA} Alphabetical Listings, Certified Natural Products, Flavors and Fragrances, I-L, I-N, Kosher Certified Products
  • {SNA} Building Blocks, C8 to C9, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks
  • {SNA} Alphabetical Listings, Flavors and Fragrances, I-L, I-N, Kosher Certified Products
  • {Chemicalbook} 食品添加剂: 食用香料(增香剂): 天然等同香料和人造香

产品应用

  • 用于有机合成中间体。

相关文献及参考

  • Merck: 14,5145
  • Merck: 14,5145 Beilstein:2(4)847
  • Short: IV/15A
  • Short: IV/16

安全信息

Signal word Warning
GHS Symbol
WGK Germany2
Safety Statements
  • S16 Keep away from sources of ignition - No smoking 远离火源,禁止吸烟;
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后,立即用大量水冲洗并征求医生意见;
  • S36 Wear suitable protective clothing 穿戴适当的防护服;
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护;
Risk Statements
  • R10 Flammable 易燃
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
Precautionary statements
  • 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。
  • P233 Keep container tightly closed. ?保持容器密闭。
  • P240 Ground/bond container and receiving equipment. 与地面接触/连接集装箱和接受设备。
  • P241+P242+P243
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • 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。
  • P302+P352+P332+P313+P362+P364
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • 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
  • P370+P378
  • P403+P235
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
RTECSNQ5250000
Packing GroupIII
UN Number 2528 UN 2528 3/PG 3 UN2528
Hazard statements
  • H226 Flammable liquid and vapour 易燃液体和蒸气
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Hazard Codes 3
Hazard Class3
Storage condition Flammables area
Warnings 危化品目录(2015) 危险化学品
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : >8600 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National
   Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair
   Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015)
   Volume(issue)/page/year: 1,13,1974

TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 5000 ppm/6H
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National
   Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair
   Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015)
   Volume(issue)/page/year: 1,13,1974

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 12800 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 16,337,1978

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 12800 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National
   Assoc. of Printing Ink Research Institute, Francis McDonald S

其他信息

  • 用途二:食品用香料。
  • 使用限量:FEMA(mg/kg):含醇饮料2.0;凝胶制品、布丁,3.3~10;冷饮7.4;无醇饮料7.5;糖
  • TCI Shanghai:异丁酸异丁酯 Isobutyl Isobutyrate,>;98.0%(GC)(97-85-8)
  • 储运特性:库房通风低温干燥; 与氧化剂分开存放
  • 灭火剂:干粉、干砂、二氧化碳、泡沫、1211灭火剂
  • 检测方法:GC,NMR
  • Acros Organics:异丁酸异丁酯 Isobutyl isobutyrate, 99%(97-85-8)
  • MSDS 信息:异丁酸异丁酯(97-85-8).msds
  • 图谱信息:异丁酸异丁酯(97-85-8)Raman光谱 异丁酸异丁酯(97-85-8)核磁图( 1 HNMR) 异丁酸异丁酯(97-85-8)红外图谱(IR2) 异丁酸异丁酯(97-85-8)红外图谱(IR1) 异丁酸异丁酯(97-85-8)核磁图( 13 CNMR) 异丁酸异丁酯(97-85-8)质谱(MS)
  • 类别:易燃液体
  • 上游原料:异丁醇
  • 毒性:GRAS(FEMA)。
  • MOL 文件:97-85-8.mol
  • Alfa Aesar:异丁酸异丁酯,98% Isobutyl isobutyrate, 98%(97-85-8)
  • 急性毒性:口服- 大鼠 LD50:12800 毫克/ 公斤; 口服- 小鼠 LD50:12750 毫克/ 公斤
  • 毒性分级:低毒
  • 异丁酸异丁酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 I0316 异丁酸异丁酯 Isobutyl Isobutyrate 500ML 753元 2014/06/02 I0316 异丁酸异丁酯 Isobutyl Isobutyrate 25ML 150元 2010/06/21 412670050 异丁酸异丁酯 Isobutyl isobutyrate 99% 5 GR 208元
  • FEMA:2189
  • 方法一:由异丁醇的蒸气在350~400℃和压力下通过(CuO+A12O3)、(ZnO+A12O3)或(CuO+ZnO+A12O3)催化柱而得。
  • 参考质量标准:FAO/WHO,1997 含量(GT-10-4) ≥98.0% 酸值(OT-4) ≤1.0 折射率(n D 20 ) 1.396~1.402 相对密度(d 25 25 ) 0.850~0.857 熔点 -80~-81℃
  • 用途一:用作有机合成原料和有机溶剂
  • 食品添加剂最大允许使用量最大允许残留量标准:添加剂中文名称 允许使用该种添加剂的食品中文名称 添加剂功能 最大允许使用量(g/kg) 最大允许残留量(g/kg) 异丁酸异丁酯 食品 食品用香料 用于配制香精的各香料成分不得超过在GB 2760中的最大允许使用量和最大允许残留量
  • 蒸气压:1 mm Hg ( 39.9 °C)
  • Sigma Aldrich:97-85-8(sigmaaldrich)
  • 外观性质:无色、有菠萝香味的液体。
  • 水中溶解度:1g/l 20°C
  • 用途三:用于有机合成中间体。
  • 可燃性危险特性:遇明火、高温、氧化剂较易燃; 燃烧产生刺激烟雾

系列性分类