1-Adamantanol 1-金刚烷醇

CAS 768-95-6 MFCD00074729

化学结构图

768-95-6
SMILES: O[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 |&1:1,3,5,8|

化学属性

Mol. FormulaC10H16O
Mol. Weight152.23
Density1.16
Melting Point247°C
TSCANo
Flash Point240°C
Boiling Point214.73 °C at 760 mmHg

别名和识别编码

Chemical Name1-Adamantanol
Synonym 1-Adamantanol {LY} 1-Adamantanol {} {LY} 1-Adamantanol {} {} {LY} 1-Adamantanol {} {} {} {LY} 1-Adamantanol {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Adamantanol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
CAS Number768-95-6
EC Number212-202-8
Beilstein Registry Number1903952
MDL NumberMFCD00074729
PubChem Substance ID87562445
Alfabeta NameADAMANTANOL 1--
Chemical Name Translation1-金刚烷醇
Reaxys-RN1903952
InChIKeyVLLNJDMHDJRNFK-UHFFFAOYSA-N
Wiswesser Line NotationL66 B6/B-H/DI A B- C 1B ITJ BQ
LabNetwork Molecule IDLN00179154
Canonical SMILESOC12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
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分类

  • {uni_hamburg} no charge; carbocycle; alicycle; large ring; fused rings; 6ring; 8ring; alcohol; 1fragment
  • {SNA} Alcohols, Building Blocks, C9 to C10, Chemical Synthesis, Organic Building Blocks, Oxygen Compounds

产品应用

  • 用作合成金刚烷类的中间体。

相关文献及参考

  • Thiol groups may also be protected by formation of the thioether in TFA. Cleavage is by means of Hg(II) salts: Chem. Pharm. Bull., 26, 1576 (1978).
  • Short: II/19b
  • Short: II/19c
  • Beilstein:6(4)391
  • Carboxyl groups of amino acids have been protected as 1-adamantyl esters via the amino acid tosylate and dimethyl sulfite. The group is readily cleaved with TFA under mild conditions: Synthesis, 1355 (1996). Has also been applied in blocking the ß-carboxyl group of aspartic acid in peptide synthesis; the 1-adamantyl ester is prepared using DCC-DMAP: J. Chem. Soc., Perkin 1, 2129 (1988). See also Appendix 6.
  • Reaction with Hydrogen fluoride pyridine complex, L17117, gives 1-fluoroadamantane, a general method for conversion of sec- and tert-alcohols to fluoroalkanes: Org. Synth. Coll., 6, 628 (1988).

安全信息

Signal word Warning
GHS Symbol
WGK Germany3
Safety Statements
  • S22 Do not breathe dust 不要吸入粉尘；
  • 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；
  • 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
Precautionary statements
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P262 Do not get in eyes, on skin, or on clothing. 不要接触眼睛，皮肤或衣服。
RTECSAU4980000
Personal Protective Equipment Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Warnings IRRITANT
Hazard Codes Xi 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 600 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   PCJOAU Pharmaceutical Chemistry Journal (English Translation).  Translation
   of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013)  No.1-
   1967-  Volume(issue)/page/year: 10,454,1976

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

其他信息

  • 图谱信息:1-金刚烷醇(768-95-6)核磁图( 13 CNMR) 1-金刚烷醇(768-95-6)红外图谱(IR2) 1-金刚烷醇(768-95-6)质谱(MS) 1-金刚烷醇(768-95-6)红外图谱(IR1) 1-金刚烷醇(768-95-6)核磁图( 1 HNMR) 1-金刚烷醇(768-95-6)Raman光谱
  • 概述:1-金刚烷醇(英文1-Adamantanol)又称为1-氢氧基金刚烷、1-三环[3.3.1.1(3.7)]癸醇，常温下为白色结晶粉末，熔点>240℃，溶于有机溶剂，不溶于水，有升华性。 用于制造合成金刚烷衍生物和阿达巴林。与偏二氯乙烯反应可得1-金刚烷乙酸。1-金刚烷乙酸进而溴化、水解为3-羟基-1-金刚烷乙酸，再与偏二氯乙烯反应即可得到1，3-金刚烷二乙酸。 1-金刚烷醇与乙酰苯胺在９８％硫酸介质中室温下发生傅克烷基化反应，可以直接合成1,3-二(4-乙酰氨基苯基)金刚烷，由其碱水解合成1,3-二(4-苯胺)金刚烷，该合成路线具有反应 产率较高、易提纯等优点，大大方便了1,3-金刚烷二芳基衍生物的合成。
  • 检测方法:HPLC,NMR,MS
  • 用途二:用作合成金刚烷类的中间体。
  • Alfa Aesar:1-金刚醇98% 1-Adamantanol, 99%(768-95-6)
  • 1-金刚烷醇价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 A0939 1-金刚醇 1-Adamantanol 250G 2990元 2014/06/02 A0939 1-金刚醇 1-Adamantanol 25G 574元 2010/06/21 157100050 1-金刚烷醇 1-Adamantanol 99% 5 GR 243元
  • MOL 文件:768-95-6.mol
  • 上游原料:盐酸 --> 甲醇 --> 乙酸 --> N,N-二甲基甲酰胺 --> 溴 --> 硫代硫酸钠 --> 氧 --> 乙酸钴 --> 金刚烷 --> N-羟基邻苯二甲酰亚胺
  • 升华点:240 °C
  • 外观性质:白色晶体。熔点：240℃
  • 用途一:用作合成金刚烷类的中间体
  • Acros Organics:1-金刚烷醇 1-Adamantanol, 99%(768-95-6)
  • MSDS 信息:1-Hydroxyadamantane(768-95-6).msds
  • Sigma Aldrich:768-95-6(sigmaaldrich)
  • TCI Shanghai:1-金刚醇 1-Adamantanol,>;98.0%(GC)(768-95-6)
  • 海关编码:29061900
  • Hazard Note:Irritant

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. Alcohols - Oxygen Compounds
  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. Alcohols - Oxygen Compounds
  6. C9 to C10 - Alcohols
  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. Alcohols - Oxygen Compounds
  6. C9 to C10 - Alcohols
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Chemicals by Class 化学分类法
  4. Adamantanes
  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. Alcohols
  6. C7 to C8

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