Geranyl Butyrate 丁酸香叶酯

CAS 106-29-6 MFCD00036538

化学结构图

106-29-6
SMILES: CCCC(=O)OC/C=C(\C)CCC=C(C)C

化学属性

Mol. FormulaC14H24O2
Mol. Weight224.34
Refractive indexn20/D 1.461(lit.)
Boiling Point151-153 °C at 18 mmHg
Density0.896 g/mL at 25 °C(lit.)
Flash Point113 ºC
Appearance 无色液体。沸点289℃,151℃(2.4kPa),142-143℃(1.73kPa),相对密度0.9008(17/4℃),折光率1.4550。溶于醇、醚及多数油类,几乎不溶于水和甘油。

别名和识别编码

Chemical NameGeranyl Butyrate
MDL NumberMFCD00036538
CAS Number106-29-6
Synonym (E)-Geranyl butyrate {LY} (E)-Geranyl butyrate Geranyl Butyrate {} {LY} (E)-Geranyl butyrate {} {} {LY} (E)-Geranyl butyrate {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {} {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-Geranyl butyrate {} {} {} {} {} {} {} {}
PubChem Substance ID5355856
EC Number203-381-3
Chemical Name Translation丁酸香叶酯
LabNetwork Molecule IDLN00239811
InChIInChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
Canonical SMILESCCCC(OC/C=C(CC/C=C(C)\C)\C)=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} Alphabetical Listings, Certified Food Grade Products, E-H, Flavors and Fragrances, G-H, Kosher Certified Pr
  • {SNA} Alphabetical Listings, Certified Food Grade Products, E-G, E-H, Flavors and Fragrances, G-H, Kosher Certified Products
  • {SNA} Alphabetical Listings, Certified Food Grade Products, Certified Natural Products, E-G, E-H, Flavors and Fragrances, G-H, Kosher Certified Products
  • {uni_hamburg} no charge; ester; 1fragment
  • {SNA} Alphabetical Listings, E-H, Flavors and Fragrances, G-H, Kosher Certified Products

相关文献及参考

  • 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
  • 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.

安全信息

GHS Symbol
WGK Germany2
Hazard statements
  • 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSES9990000
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P305+P351+P338
Signal word Warning
Hazard Codes Xi
Safety Statements
  • S36 Wear suitable protective clothing 穿戴适当的防护服;
  • 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;
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
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 10660 mg/kg
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
   Behavioral - coma
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 2,327,1964

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 :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 12,889,1974

Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} S

其他信息

  • Sigma Aldrich:106-29-6(sigmaaldrich)
  • 上游原料:硫磺 --> 正丁酰氯 --> 香叶醇 --> 丁酸酐 --> 香叶油 --> 樟脑磺酸
  • 图谱信息:丁酸叶醇酯(106-29-6)核磁图( 13 CNMR) 丁酸叶醇酯(106-29-6)Raman光谱 丁酸叶醇酯(106-29-6)红外图谱(IR1) 丁酸叶醇酯(106-29-6)红外图谱(IR2)
  • 方法二:丁酸香叶酯存在于香叶油中。人工合成时,将香叶醇与无水丁酸在催化剂樟脑磺酸的存在下,加热酯化制得。也可将香叶醇与丁酰氯冷却,加入吡啶,然后在水浴上加热2h即得。
  • 用途二:常用于红玫瑰、牡丹、金合欢、紫丁香、铃兰、甜豆花、薰衣草型香精和配制香叶油中。柑橘型中用之亦好。也常用于唇膏香精中。用于苹果、樱桃、桃子、杏子、凤梨、草莓、浆果等食用香精中,与香紫苏油共用可形成愉快的生梨香精主体。
  • 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) 丁酸香叶酯 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
  • FEMA:2512
  • 用途三:GB 2760—96规定为允许使用的食用香料。主要用于配制苹果、梨、菠萝等型香精,亦为配制薰衣草、香茅、玫瑰等型香精的协调剂。
  • 方法一:由香叶醇和丁酸酐在樟脑、硫黄存在下酯化而成。
  • 使用限量:FEMA(mg/kg):软饮料1.6;冷饮2.8;糖果10;焙烤食品10;布丁类5.3;胶姆糖0.30~1.5。 适度为限(FDA§172.515,2000)。
  • 用途一:用作食品和化妆品香精
  • 参考质量标准:FCC,1996;及FAO/WHO,1997 总酯含量(以C14H24O2计) ≥92.0% 折射率(n D 20 ) 1.455~1.462 相对密度(d 25 25 ) 0.889~0.904 醇中溶解度(OT-43) 1 ml样品溶于6 Ml80%乙醇 酸值(OT-4) ≤1.0
  • 用途四:该品具有玫瑰香气,又具有果实,香蕉和葡萄的香味,香调较乙酸香叶酯为佳(异丁酸香叶酯较丁酸香叶酯的香调更为优雅、稳和)。广泛用于调配食品香料、口红用化妆品香料,特别适用于调配用于调配香柠檬,薰衣草,蔷薇,依兰依兰,橙花等香料。在食品香料调配中,常用于调制杏、香焦、葡萄、柠檬、桃菜姆、酒等。
  • 含量分析:按酯测定法(OT-18)中的方法一测定。试样量为1.0g.计算中的当量因子(e)取112.2。
  • 毒性:ADI 5mg/kg(CE)。
  • MOL 文件:106-29-6.mol

系列性分类


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