4-Methoxybenzyl alcohol 对甲氧基苄醇

CAS 105-13-5 MFCD00004653

化学结构图

105-13-5
SMILES:

化学属性

Mol. FormulaC8H10O2
Mol. Weight138.17
Refractive indexn20/D 1.544(lit.)
Boiling Point259°C at 760 mmHg
Density1.113
Melting Point22-25°C
Flash Point113°C
TSCAYes
Solubility不溶
Appearance 无色至微黄色液体或不透明的晶体状物。相对密度1.110-1.120,折射率1.543-1.545,沸点约258-259℃,凝固点>;23.5℃,闪点100℃以上,不溶于水,溶于同体积50%乙醇中,酸值1.0。香气清甜,主要是茴清香气,有精美轻微膏香、粉香底蕴。香气平和,留长。
pH:A

别名和识别编码

Chemical Name4-Methoxybenzyl alcohol
Synonym 4-Methoxybenzyl alcohol {LY} 4-Methoxybenzyl alcohol {} {LY} 4-Methoxybenzyl alcohol {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {} {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methoxybenzyl alcohol {} {} {} {} {} {} {} {} {} {} {} {} {} {
CAS Number105-13-5
PubChem Substance ID87572213
EC Number203-273-6
Beilstein Registry Number636654
MDL NumberMFCD00004653
Reaxys-RN636654
Merck Number665
Chemical Name Translation对甲氧基苄醇
Wiswesser Line NotationQ1R DO1
LabNetwork Molecule IDLN00198279
Canonical SMILESCOC1=CC=C(CO)C=C1
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分类

  • {SNA} A - D, A-B, A-D, Alphabetical Listings, Certified Food Grade Products, Certified Natural Products, Flavors and Fragrances, Halal Certified Products, 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
  • {SA} Alcohols, Building Blocks, C7 to C8, Chemical Sy
  • {SNA} A - D, A-B, A-D, Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, Halal Certified Products, Kosher Certified Products
  • {SNA} A-B, A-D, Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances,
  • {SNA} 2009/48/EC (Directive o

产品应用

  • 对碳水化合物的反构体OH-基团提供临时性保护作用。

相关文献及参考

  • Carboxyl protection agent giving the 4-methoxybenzyl (PMB; 4-methoxyphenylmethyl; MPM) ester, e.g. by reaction with the 4-nitrophenyl ester. The group is stable to 0.5N HCl in MeOH which readily cleaves Boc groups, but can be removed by TFA, leaving Cbz-groups unaffected: Austr. J. Chem., 21, 2543 (1968). For cleavage using AcOH at 90o, see: Synth. Commun., 24, 1151 (1994). For cleavage with Cerium(III)­ chloride heptahydrate, A12947, in the presence of NaI, see: J. Org. Chem., 64, 5696 (1999). See Appendix 6.
  • Has also been used, in the presence of TFA, to protect thiols: Tetrahedron Lett., 35, 1631 (1994). Cleavage is by
  • Has also been used, in the presence of TFA, to protect thiols: Tetrahedron Lett., 35, 1631 (1994). Cleavage is by refluxing with TFA: Bull. Chem. Soc. Jpn., 37, 433 (1964); Bioorg. Chem. Med. Lett., 3, 739 (1993), or Hg(II) salts: Chem. Pharm. Bull., 26, 1576 (1978); J. Med. Chem., 31, 2199 (1988); J. Org. Chem., 52, 4420 (1987).
  • Merck:14,604
  • Merck:14,604 Beilstein:6,897

安全信息

GHS Symbol
WGK Germany1
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
  • H302 Harmful if swallowed 吞食有害
  • H319 Causes serious eye irritation 严重刺激眼睛
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Hazard Codes Xn Xn,Xi
RTECSDO8925000
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。
  • 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
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适,呼叫解毒中心或医生/医师。
  • P332+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
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word Warning
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
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;
  • S36 Wear suitable protective clothing 穿戴适当的防护服;
Storage condition 2-8°C {LY} 2-8°C {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 3 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: 12,825,1974

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : >10 mL/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JPETAB Journal of Pharmacology and Experimental Therapeutics.  (Williams &
   Wilkins Co., 428 E. Preston St., Baltimore, MD 21202)  V.1-    1909/10-
   Volume(issue)/page/year: 93,26,1948

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 1200 uL/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JPETAB Journal of Pharmacology and Experimental Therapeutics.  (Williams &
   Wilkins Co., 428 E. Preston St., Baltimore, MD 21202)  V.1-    1909/10-
   Volume(issue)/page/year: 93,26,1948

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1600 uL/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JPETAB Journal of Pharmacology and Experimental Therapeutics.  (Williams &
   Wilkins Co., 428 E. Preston St., Baltimore, MD 21202)  V.1-    1909/10-
   Volume(issue)/page/year: 93,26,1948

其他信息

  • 用途四:GB 2760—1996规定为
  • 使用限量:FEMA(mg/kg):软饮料7.4;冷饮8.0;糖果11;焙烤食品12;布丁类1.9。 适度为限(FDA§172.515,2000)。
  • FEMA:2099
  • 不溶于水,溶于1体积50%醇,溶于醚。
  • 方法二:由大茴香醛还原制得。将大茴香和甲醛、氢氧化钠在乙醇中发生康尼查罗(Cannizzaro)反应,生成对甲氧基苯甲醇。蒸馏回收乙醇后,反应所得油层用苯萃取,加乙酸酸化,再用碳酸氢钠中和至弱碱性,水洗至中性后,蒸馏回收苯,剩余物进行减压蒸馏,得对甲氧基苯甲醇。
  • 上游原料:对甲氧基苯甲醛 --> 氯化亚铁 --> 铂金
  • 用途三:主要用于带清香的花香型香精中,如山楂花、茉莉、金合欢、含羞花、刺槐、紫丁香、铃兰、紫罗兰、玉兰、葵花、水仙等
  • 用途一:用作医药中间体
  • 毒性:ADI 1mg/kg(CE)。 LD 50 1200mg/kg(大鼠,经口)。
  • 下游产品:乙酸大茴香酯
  • 4-甲氧基苄醇价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 M0107 4-甲氧基苄醇 4-Methoxybenzyl Alcohol 500G 974元 2014/06/02 M0107 4-甲氧基苄醇 4-Methoxybenzyl Alcohol 25G 152元 2010/06/21 159735000 4-甲氧基苄醇 4-Methoxybenzyl alcohol 98% 500 GR 1155元
  • 参考质量标准:FCC,1996 含量 ≥97.0% 折射率(n D 25 ) l.542~1.547 凝固点 >23.5℃ 相对密度(d 25 25 ) 1.110~1.115 酸值(OT-4) ≤l.0 醛类(以茴香醛C8H8O2计) ≤1.0% 醇中溶解度 1ml溶于1mL 50%乙醇,稀释至10ml不变
  • 图谱信息:4-甲氧基苄醇(105-13-5)质谱(MS) 4-甲氧基苄醇(105-13-5)核磁图( 1 HNMR) 4-甲氧基苄醇(105-13-5)红外图谱(IR1) 4-甲氧基苄醇(105-13-5)Raman光谱 4-甲氧基苄醇(105-13-5)红外图谱(IR2) 4-甲氧基苄醇(105-13-5)红外图谱(IR3) 4-甲氧基苄醇(105-13-5)核磁图( 13 CNMR)
  • 八角茴香油:八角茴香油又称八角油,在20摄氏度以上时为无色透明或淡黄色液体,温度下降时会有片状结晶析出,有茴香脑的香气和甜味。微溶于水,易溶于乙醇、乙醚和氯仿中。八角系木兰科,八角属。其果实是聚合果,呈八角形,故俗称为八角茴香,也称大料等。八角茴香油是一种成分复杂的芳香油,是挥发油,略具粘性。色泽以灰白色为好,黄色则稍次,味甘美而刺舌,具有强烈的八角香气。在10-15℃的温度下,搅拌之则凝结。其主要成分是反式大茴香脑,含量高达80%以上。还含有α-蒎烯、柠檬烯、芳樟醇、黄樟素、大茴香醛、茴香酮、4-萜品醇、草蒿脑、茴香醛等成分。八角油是一种技术性较强,没有化学仪器不容易鉴别的芳香油。目前产区还是通过收购员用肉眼看、鼻子闻来鉴定八角油的品质。八角油在香料工业中主要用于提取大茴香脑,并再合成大茴香醛、大茴香醇(对甲氧基苯甲醇、4-甲氧基苄醇)。些单体香料均广泛用于牙膏、食品、香皂和化妆品香精。其果实是我国人民常用的食品调味香料。同时八角油在制药工业中是合成阴性激素已烷雌酚的主要原料。由于八角油比水轻,悬浮于水面上,油水分离后的水含有八角油返回蒸馏锅进行复馏以提高出油率。
  • 含量分析:按总醇量测定法(OT-5)进行。其中皂化用的乙酰化醇量取1.5g。计算中的当量因子(e)取69.09。或按GT-10-4中气相色谱法非极性柱方法测定。
  • Sigma Aldrich:105-13-5(sigmaaldrich)
  • Hazard Note:Irritant
  • 海关编码:29094990
  • MOL 文件:105-13-5.mol
  • 用途四:GB 2760—1996规定为允许使用的食用香料。主要供配制香草、巧克力

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