Isobutyl isovalerate 异戊酸异丁酯

CAS 589-59-3 MFCD00048349

化学结构图

589-59-3
SMILES: CC(C)COC(=O)CC(C)C

化学属性

Mol. FormulaC9H18O2
Mol. Weight158.24
Refractive index1.4040 to 1.4070
Density0.852
Flash Point57°C(lit.)
Appearance 相对密度0.850-0.854，折光率1.404-1.408，沸点170°C，无色液体，具有草莓或苹果香味。
Boiling Point168 °C at 760 mmHg
Melting Point-92.8 °C

别名和识别编码

Chemical NameIsobutyl isovalerate
Synonym Isobutyl Isovalerate {LY} Isobutyl Isovalerate {} {LY} Isobutyl Isovalerate {} {} {LY} Isobutyl Isovalerate {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isobutyl Isovalerate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
MDL NumberMFCD00048349
CAS Number589-59-3
EC Number209-653-8
PubChem Substance ID11514
Reaxys-RN1702649
Merck Number5146
Beilstein Registry Number1702649
Chemical Name Translation异戊酸异丁酯
Wiswesser Line Notation1Y1&1VO1Y1&1
LabNetwork Molecule IDLN00225783
InChIInChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
Canonical SMILESCC(C)CC(=O)OCC(C)C
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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, Chamaemelum nobile (Chamomile tea), Chemical Synthesis, Esters, Nutrition Research, Organic Building Blocks, Phytochemicals by Plant (Food/Spice/Herb), 细胞生物学
  • {SNA} Building Blocks, C8 to C9, Carbonyl Compounds, Chamaemelum nobile (Chamomile tea), Chemical Synthesis, Esters, Nutrition Research, Organic Building Blocks, Phytochemicals by Plant (Food/Spice/Herb)
  • {SNA} Building Blocks, C8 to C9, Carbonyl Compounds, Chamaemelum nobile (Chamomile tea), Chemical Synthesis,
  • {SNA} Building Blocks,

相关文献及参考

  • Short: III/38B Title: Refractive Indices of Organic Liquids Author: Wohlfarth, Ch.; Wohlfarth, B. Editor: Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/38B Year: 1996 Keyword: organic compounds; refractive index; liquids ISBN: 3-540-60596-7 ISBN: 978-3-540-60596-6 Internet Resource: DOI:10.1007/b85533 RefComment: VII, 4210 pages, Hardcover Abstract: Volume III/38 Optical Constants provides critically evaluated data on refractive indices of inorganic and organic liquids and their wavelength dependence (dispension). Part A contains the inorganic, organometallic, and organononmetallic liquids, and the binary liquid mixtures (about 900 pure substances and their mixtures). Part B contains data of more than 7600 organic liquids.
  • Short: IV/16 Title: Surface tension of pure liquids and binary mixtures Author: Wohlfarth, Ch.; Wohlfarth, B. Editor: Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: IV/16 Year: 1997 Keyword: organic compounds; surface tension; liquids; mixtures ISBN: 3-540-63276-X ISBN: 978-3-540-63276-4 Internet Resource: DOI:10.1007/b60566 RefComment: VII, 439 pages.
  • Short: IV/18B Title: Viscosity of Pure Organic Liquids and Binary Liquid Mixtures: Pure Organic Liquids Author: Wohlfarth, Ch.; Wohlfarth, B. Editor: Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: IV/18B Year: 2001 Keyword: organic compounds; viscosity; liquids; mixtures Internet Resource: DOI:10.1007/b68240 RefComment: VII, 409 pages.
  • Short: IV/20B Title: Vapor Pressure and Antoine Coefficients for Oxygen Containing Organic Compounds Author: Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.; Hall, K.R. Editor: Hall, K.R. Source: Landolt-Börnstein, New Series Volume: IV/20B Year: 2000 Keyword: organic compounds; vapor pressure ISBN: 3-540-64968-9 ISBN: 978-3-540-64968-7 Internet Resource: DOI:10.1007/b71424 RefComment: VII, 320 pages.
  • Short: IV/8H Title: Densities of Esters and Et

安全信息

Hazard Codes
Safety Statements
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
WGK Germany2
GHS Symbol
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 Use explosion-proof electrical/ventilating/lighting/…/equipment. 使用防爆电气/通风/照明/ .../设备。
  • P241+P242+P243
  • P242 Use only non-sparking tools. 只能使用无火花工具。
  • P243 Take precautionary measures against static discharge. 采取预防措施，防止静电放电。
  • 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。
  • P303+P361+P353
  • P305+P351+P338
  • 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.....
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
RTECSNY1506000
Signal word
Personal Protective Equipment Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
UN Number 1993
Packing GroupIII
Hazard Class3 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 7755 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   IMSUAI Industrial Medicine and Surgery.  (Northbrook, IL)  V.18-42, 1949-73.
    For publisher information, see IOHSA5.  Volume(issue)/page/year: 41,31,1972

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : >5 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTOD7 Food and Chemical Toxicology.  (Pergamon Press Inc., Maxwell House,
   Fairview Park, Elmsford, NY 10523)  V.20-    1982- Volume(issue)/page/year:
   20,725,1982

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : >5 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTOD7 Food and Chemical Toxicology.  (Pergamon Press Inc., Maxwell House,
   Fairview Park, Elmsford, NY 10523)  V.20-    1982- Volume(issue)/page/year:
   20,725,1982

Storage condition

其他信息

  • 使用限量:FEMA(mg/kg)：无醇饮料、冷饮、凝胶食品、布丁、涂抹食品，均5.0；糖果和焙烤制品8.0。
  • FEMA:3369
  • 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） 异戊酸异丁酯 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
  • Sigma Aldrich:589-59-3(sigmaaldrich)
  • MOL 文件:589-59-3.mol
  • MSDS 信息:2-Methylpropyl 3-methylbutanoate(589-59-3).msds
  • 图谱信息:异戊酸异丁酯(589-59-3)质谱(MS) 异戊酸异丁酯(589-59-3)核磁图( 13 CNMR) 异戊酸异丁酯(589-59-3)红外图谱(IR1) 异戊酸异丁酯(589-59-3)Raman光谱 异戊酸异丁酯(589-59-3)红外图谱(IR2)
  • 参考质量标准:FAO/WHO，1997；FCC，1996 含量(GT-10-4) ≥98.0% 酸值(OT-4) ≤1.0 折射率(n D 20 ) 1.404～1.408 相对密度(d 25 25 ) 0.850~0.854
  • TCI Shanghai:异戊酸异丁酯 Isovaleric Acid Isobutyl Ester,>;98.0%(GC)(589-59-3)
  • 异戊酸异丁酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 I0197 异戊酸异丁酯 Isobutyl Isovalerate 500ML 2110元 2014/06/02 I0197 异戊酸异丁酯 Isobutyl Isovalerate 25ML 306元
  • 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
  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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