4-(Tert-Butyl)-2-Methylphenol 4-(叔丁基)-2-甲基苯酚

CAS 98-27-1 MFCD00020047

化学结构图

98-27-1
SMILES: Cc1cc(C(C)(C)C)ccc1O

化学属性

Mol. FormulaC11H16O
Mol. Weight164.24
Melting Point28-33°C
Boiling Point247 °C at 760 mmHg

别名和识别编码

Chemical Name4-(Tert-Butyl)-2-Methylphenol
Synonym 4-(Tert-Butyl)-2-methylphenol {LY} 4-(Tert-Butyl)-2-methylphenol {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {} {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {} {} {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {} {} {} {} {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-(Tert-Butyl)-2-methylphenol {} {} {} {} {} {} {} {} {} {} {} {}
MDL NumberMFCD00020047
PubChem Substance ID7379
Beilstein Registry Number1817502
CAS Number98-27-1
EC Number202-651-8
Chemical Name Translation4-(叔丁基)-2-甲基苯酚
InChIKeySNKLPZOJLXDZCW-UHFFFAOYSA-N
Wiswesser Line NotationQR B1 DX1&1&1
LabNetwork Molecule IDLN00202462
InChIInChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3
Canonical SMILESOC1=CC=C(C(C)(C)C)C=C1C
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分类

  • {SNA} Building Blocks, C9 to C20+, Chemical Synthesis, Organic Building Blocks, Oxygen Compounds, Phenols
  • Building Blocks, C9 to C20+, Chemical Synthesis, Organic Building Blocks, Oxygen Compounds, Phenols
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; alcohol; 1fragment

相关文献及参考

  • Beil. 6 ,IV,3398
  • 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: IV/18B Title: Viscosity of Pure Organic Liquids and Binary Liquid Mixtures: Pure Organic Liquids Author: Wohlfarth, Ch.; Wohlfarth, B. Editor: Lechner, M.D. Source: Landolt-Börnstein, New Series

安全信息

WGK Germany3
GHS Symbol
Precautionary statements
  • P310 Immediately call a POISON CENTER or doctor/physician. 立即呼救解毒中心或医生/医师。
  • 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
Hazard statements
  • H314 Causes severe skin burns and eye damage 导致严重的皮肤灼伤和眼睛损伤
Hazard Codes C
RTECSSK1578400
Personal Protective Equipment Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
Signal word Danger
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；
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；
Risk Statements
  • R34 Causes burns 会导致灼伤
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 81 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JMCMAR Journal of Medicinal Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
   20037)  V.6-    1963-  Volume(issue)/page/year: 18,868,1975

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 180 mg/kg
TOXIC EFFECTS :
   Behavioral - sleep
REFERENCE :
   JMCMAR Journal of Medicinal Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
   20037)  V.6-    1963-  Volume(issue)/page/year: 23,1350,1980

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 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Oxygen Compounds 氧化合物
  5. Phenols 酚类
  6. C9 to C20+ - Phenols

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