Benzyl Isovalerate 异戊酸苄酯

CAS 103-38-8 MFCD00048348

化学结构图

103-38-8
SMILES: CC(C)CC(=O)OCc1ccccc1

化学属性

Mol. Formula(CH3)2CHCH2CO2CH2C6H5
Mol. Weight192
Refractive indexn20/D 1.488(lit.)
Boiling Point116
Density0.988
TSCAYes
Flash Point>;230 °F
Appearance 无色液体，具有花香、草药香味和似苹果和蓝干酪香气。沸点246℃。溶于乙醇和大多数非挥发性油，微溶于丙二醇，不溶于甘油和水．

别名和识别编码

Chemical NameBenzyl Isovalerate
MDL NumberMFCD00048348
CAS Number103-38-8
Synonym 3-甲基丁酸苯甲酯 BENZYL ISOVALERATE Benzyl 3-methylbutyrate Isopropyl acetic acid, benzyl ester
PubChem Substance ID7651
EC Number203-106-7
Chemical Name Translation异戊酸苄酯
Wiswesser Line Notation1Y1&1VO1R
Beilstein Registry Number2503435
LabNetwork Molecule IDLN00222041
InChIInChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
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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料
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; ester; 1fragment
  • {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: 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/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.

安全信息

WGK Germany2
Personal Protective Equipment Eyeshields, Gloves
RTECSNY1415000
Safety Statements
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
  • 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；
  • S37 Wear suitable gloves 戴适当手套；
Risk Statements
  • R36/38 Irritating to eyes and skin 对眼睛和皮肤有刺激性
GHS Symbol
Signal word Warning
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。
  • P305+P351+P338
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P332+P313
  • 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
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: 12,829,1974

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 :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 12,829,1974

其他信息

  • 上游原料:苄醇
  • 可燃性危险特性:热分解排出有毒氮氧化物, 溴化物烟雾
  • 储运特性:库房通风低温干燥
  • 毒性分级:高毒
  • 使用限量:FEMA(mg/kg)：软饮料2.2；冷饮3.4；糖果16；焙烤食品9.4；布丁类56；胶姆糖200。 适度为限(FDA§172．515，2000)．
  • 灭火剂:水,泡沫,沙土,二氧化碳,干粉
  • Alfa Aesar:异戊酸苄酯,98% Benzyl isovalerate, 98%(103-38-8)
  • MOL 文件:103-38-8.mol
  • 方法一:由异戊酸和苯甲醇酯化而得。
  • 图谱信息:3-甲基丁酸苯甲酯 (103-38-8)红外图谱(IR1) 3-甲基丁酸苯甲酯 (103-38-8)核磁图( 1 HNMR) 3-甲基丁酸苯甲酯 (103-38-8)核磁图( 13 CNMR) 3-甲基丁酸苯甲酯 (103-38-8)质谱(MS) 3-甲基丁酸苯甲酯 (103-38-8)Raman光谱
  • Sigma Aldrich:103-38-8(sigmaaldrich)
  • 用途一:GB 2760--1996允许使用的食用香料。主要用于配制干酪和苹果等水果型香精及烟草香精。
  • 急性毒性:腹腔-小鼠 LD50: 250 毫克/公斤
  • 含量分析:按酯含量测定法(OT-18)中方法一进行。所取试样量为1.1g。计算中的当量因子(e)取96.13。或按GT-10-4中非极性柱方法测定。
  • 参考质量标准:FCC，1997 含量(一种异构体) ≥98.0% 酸值(OT-4) ≤1.0 折射率(n D 20 ) 1.486~1.490 相对密度(d 25 25 ) 0.983~0.989 醇中溶解度 lml溶于3mL 80%乙醇中，稀释后不变
  • FEMA:2152
  • 毒性:GRAS(FEMA)。 MLD 500 mg/24h(兔子，皮下)。
  • 类别:有毒物品

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

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