Butyl Isobutyrate 异丁酸正丁酯

CAS 97-87-0 MFCD00048773

化学结构图

97-87-0
SMILES: CCCCOC(=O)C(C)C

化学属性

Mol. FormulaC8H16O2
Mol. Weight144.21
Refractive index1.4010 to 1.4040
Boiling Point155-156 °C at 760 mmHg
Density0.862 g/mL at 25 °C(lit.)
Flash Point43°C(lit.)
Appearance 无色液体，具有强烈的新鲜苹果和菠萝似水果香味。沸点166℃。闪点45℃。混溶于乙醇、乙醚和大多数非挥发性油，不溶于丙二醇、甘油和水。 天然品存在于罗马母菊精油中。
Melting Point-88.07 °C

别名和识别编码

Chemical NameButyl Isobutyrate
MDL NumberMFCD00048773
CAS Number97-87-0
Synonym Butyl isobutanoate {LY} Butyl isobutanoate {} {LY} Butyl isobutanoate {} {} {LY} Butyl isobutanoate {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} { {} {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Butyl isobutanoate {} {} {} {} {} {} {} {} {}
PubChem Substance ID87571673
EC Number202-614-6
Reaxys-RN1747084
Chemical Name Translation异丁酸正丁酯
LabNetwork Molecule IDLN00196136
InChIInChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3
Canonical SMILESCC(C)C(OCCCC)=O
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分类

  • {uni_hamburg} no charge; ester; 1fragment
  • {SNA} A-B, A-D, Alphabetical Listings, Certified Food Grade Products, Certified Natural Products, Flavors and Fragrances, 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料
  • {SNA} A-B, A-D, Alphabetical Listings, Flavors and Fragrances, Kosher Certified Products
  • {SNA} A-B, A-D, Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, Kosher Certified Products

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/8H Title: Densities of Esters and Ethers Author: Frenkel, M.; Hong, X.; Wilhoit, R.C.; Hall, K.R. Editor: Hall, K.R.; Marsh, K.N. Source: Landolt-Börnstein, New Series Volume: IV/8H Year: 2001 Keyword: organic compounds; density; liquids ISBN: 3-540-41035-X ISBN: 978-3-540-41035-5 Internet Resource: DOI:10.1007/b76770 RefComment: XI, 484 pages, with CD-ROM, Hardcover
  • Short: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal of the European Communities Volume: C 146 A (15.06.1990) Page: 1 Year: 1990 Internet Resource: http://ecb.jrc.ec.europa.eu/esis/index.php?PGM=ein Publish_Date: 1990/06/15

安全信息

WGK Germany2
RTECSUA2466945
GHS Symbol
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
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
  • P303+P361+P353
  • 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.....
Signal word Warning
Safety Statements
  • 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；
Hazard Codes 3 Xi
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
Packing GroupIII
UN Number 3272
Hazard Class3
Storage condition

其他信息

  • 图谱信息:异丁酸丁酯(97-87-0)红外图谱(IR2) 异丁酸丁酯(97-87-0)质谱(MS) 异丁酸丁酯(97-87-0)红外图谱(IR1) 异丁酸丁酯(97-87-0)核磁图( 1 HNMR) 异丁酸丁酯(97-87-0)Raman光谱 异丁酸丁酯(97-87-0)核磁图( 13 CNMR)
  • 急性毒性:口服-大鼠 LD50: >; 5000 毫克/公斤
  • 可燃性危险特性:遇热, 明火, 强氧化剂易燃; 热分解排出有毒辛辣刺激烟雾
  • MOL 文件:97-87-0.mol
  • 使用限量:FEMA(mg/kg)：软饮料8.7；冷饮4.0～5.0；糖果19；焙烤食品39；胶姆糖2000。 适度为限(FDA§172．515，2000)。
  • TCI Shanghai:异丁酸正丁酯 Butyl Isobutyrate,>;98.0%(GC)(97-87-0)
  • 毒性分级:低毒
  • MSDS 信息:Butyl 2-methylpropanoate(97-87-0).msds
  • 类别:易燃液体
  • 含量分析:按酯含量测定法(OT-18)中方法一测定。所取试样量为900mg。计算中的当量因子(e)取72.10。 或按GT-10-4中用非极性柱方法测定。
  • FEMA:2188
  • 异丁酸丁酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 I0315 异丁酸丁酯 Butyl Isobutyrate 500ML 980元 2014/06/02 I0315 异丁酸丁酯 Butyl Isobutyrate 25ML 150元
  • 上游原料:正丁醇 --> 异丁酸
  • Sigma Aldrich:97-87-0(sigmaaldrich)
  • 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
  • 参考质量标准:FCC，1996；FAO/WHO，1997 含量 ≥97.0% 酸值(OT-4) ≤1.0 相对密度(d 25 25 ) 0.859~0.864 折射率(n D 20 ) 1.401～1.404 醇中溶解度 Iml溶于7ml。60%乙醇
  • 储运特性:库房通风低温干燥; 防火, 与氧化剂分开存放
  • 用途一:GB 2760一96规定为允许使用的食用香料。主要用于配制菠萝、苹果及浆果类型的香精。
  • 灭火剂:二氧化碳, 干粉, 泡沫
  • 方法一:由异丁酸和正丁醇在硫酸存在下酯化而成。
  • 毒性:GRAS(FEMA)。

系列性分类

  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Kosher Certified Products - Flavors and Fragrances
  4. A-D - Kosher Certified Products
  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Alphabetical Listings - Flavors and Fragrances
  4. A-B - Alphabetical Listings

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