p-Tolyl Acetate 乙酸对甲苯酯

CAS 140-39-6 MFCD00008703

化学结构图

140-39-6
SMILES: CC(=O)Oc1ccc(C)cc1

化学属性

Mol. FormulaC9H10O2
Mol. Weight150.17
Refractive index1.4990 to 1.5030
Boiling Point210-211 °C at 760 mmHg
Density1.047 g/mL at 25 °C(lit.)
Flash Point95°C(lit.)
Appearance 乙酸对甲酚酯 (140-39-6)为无色液体,沸点212.5℃,相对密度1.0657,折光率1.4991(23℃),有令人不愉快的气味,但在极稀薄状态时有水仙香气,闪点90℃。
Melting Point48.5 °C

别名和识别编码

Chemical Namep-Tolyl Acetate
Synonym p-Tolyl Acetate {LY} p-Tolyl Acetate {} {LY} p-Tolyl Acetate {} {} {LY} p-Tolyl Acetate {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {} {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} p-Tolyl Acetate {} {} {} {} {} {} {} {} {} {} {} {}
MDL NumberMFCD00008703
CAS Number140-39-6
PubChem Substance ID8797
EC Number205-413-1
Reaxys-RN1908125
Beilstein Registry Number6(4)2112
Chemical Name Translation乙酸对甲苯酯
Wiswesser Line Notation1VOR D1
LabNetwork Molecule IDLN00225252
InChIInChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
Canonical SMILESCC1=CC=C(C=C1)OC(=O)C
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分类

  • {SNA} Alphabetical Listings, Flavors and Fragrances, Q-Z
  • {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} Building Blocks, C8 to C9, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks

相关文献及参考

  • Short: III/35D2 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Carbon-13, Part 2: Aromatic Compounds Author: Mikhova, B. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35D2 Year: 2005 Keyword: aromatic compounds; carbon-13; chemical shift; coupling constant; molecular structure ISBN: 978-3-540-20189-2 ISBN: 3-540-20189-0 Internet Resource: DOI:10.1007/b83345 RefComment: VIII, 291 p., Hardcover RefComment: Written for Science and engineers in the fields of physics, chemistry and physical chemistry who inted to use NMR to study the structure and the binding of molecules Abstract: Nuclear Magnetic Resonance (NMR) is based on the fact that certain nuclei exhibit a magnetic moment, orient by a magnetic field, and absorb characteristic frequencies in the radiofrequency part of the spectrum. The spectral lines of the nuclei are highly influenced by the chemical environment i.e. the structure and interaction of the molecules. NMR is now the leading technique and a powerful tool for the investigation of the structure and interaction of molecules. The present Landolt-Börnstein volume III/35 Nuclear Magnetic Resonance (NMR) Data is therefore of major interest to all scientists and engineers who intend to use NMR to study the structure and the binding of molecules. Volume III/35 "NMR-Data" is divided into several subvolumes and parts. Subvolume III/35A contains the nuclei 11B and 31P, subvolume III/35B contains the nuclei 19F and 15N, subvolume III/35C contains the nucleus 1H, subvolume III/35D contains the nucleus 13C, subvolume III/35E contains the nucleus 17O, and subvolume III/35G contains the nucleus 77Se. More nuclei will be presented later.
  • Short: III/35E Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Oxygen-17 Author: Duddeck, H.; Toth, G.; Simon, A. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35E Year: 2002 Keywor

安全信息

GHS Symbol
WGK Germany2
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
RTECSAJ7570000
Precautionary statements
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • 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。
  • P301+P312+P330
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西,喝水或吸烟。
  • 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 Xn
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;
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护;
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
  • R22 Harmful if swallowed 吞咽有害
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 2100 mg/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: 12,391,1974

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 1900 mg/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: 12,391,1974

Storage condition

其他信息

  • 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) 乙酸对-甲酚酯 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,1997 含量(一种异构体) ≥98.0% 折射率(n D 20 ) 1.499~1.502 相对密度(d 25 25 ) 1.044~1.050 酸值(用酚红试液) ≤1.0 游离甲酚 ≤1.0% 醇中溶解度(OT-43) 1ml溶于2mL 70%乙醇
  • 方法一:由对苯酚与醋酐直接酯化而成。
  • 方法二:由对甲酚在少量硫酸存在下与醋酐反应:反应后经水洗、蒸馏而得成品。
  • 用途一:用作调香剂
  • 图谱信息:乙酸对甲酚酯 (140-39-6)Raman光谱 乙酸对甲酚酯 (140-39-6)核磁图( 13 CNMR) 乙酸对甲酚酯 (140-39-6)核磁图( 1 HNMR) 乙酸对甲酚酯 (140-39-6)质谱(MS) 乙酸对甲酚酯 (140-39-6)红外图谱(IR1)
  • 上游原料:4-甲基苯酚
  • 使用限量:FEMA(mg/kg):软饮料0.5~1.0;冷饮1.3;糖果4.3;焙烤食品4.4;胶姆糖0.30~220;调味品10。 适度为限(FDA§172.515,2000)。
  • Sigma Aldrich:140-39-6(sigmaaldrich)
  • 用途二:GB 2760一96规定为允许使用的食用香料。主要用于配制
  • FEMA:3073
  • 用途三:适用于水仙、黄水仙与大花茉莉香型。在白兰、紫丁香、铃兰、风信子、香罗兰、依兰香型中也较宜,有增加浓郁花香的效用,用量一般在1%以下,在食用香精中有时用于坚果香等型香精中。
  • 含量分析:按酯测定法(OT-18)中方法二测定。所用试样量为1.2g。滴定时改用酚红试液(TS-166)作为指示剂。计算中的当量因子(e)取75.09。 最好按GT-10-4中非极性柱方法测定。

系列性分类


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