CAS: 94-13-3; Propyl 4-Hydroxybenzoate

• 英文名称Propyl 4-Hydroxybenzoate
• 中文名称对羟基苯甲酸丙酯
• IUPAC名称propyl 4-hydroxybenzoate
• 其它别名羟苯丙酯; 对羟基苯甲酸丙酯; 尼泊金丙酯; 4-羟基苯甲酸丙酯; Propyl Parahydroxybenzoate; Propyl 4-Hydroxybenzoate
• CAS编号94-13-3
• MFCD编号:MFCD00002354
• EINECS号:202-307-7
• FDA UNII编号:Z8IX2SC1OH
• 分子式:C10H12O3
• 分子量:180.2
• 产品CID: 1988240
• 同类组份化合物CAS35285-69-9 (Na); 94-13-3 (free base)
• 产品分类有机原料→分子砌块→芳环类化合物→苯类化合物

• 相似结构搜索
• InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
• InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3…
• 计算化学: 氢键受体数3.0氢键供体数1.0可旋转键数3.0

物理性质

• 熔点95-98°C
• 沸点294.3°C at 760 mmHg
• 闪点124.6°C
• 密度1.1±0.1 g/cm3
• PH:6-7 (H2O, 20°C) (saturated solution)
• pKa:pKa 8.4 (Uncertain)
• PSA:46.53
• LogP:1.959
• 折射率1.532
• 蒸汽压0.0±0.6 mmHg at 25°C
• 溶解性Ethanol: Soluble0.1M, Clear, Colorless
• 敏感性Stable. Incompatible with strong oxidizing agents, strong bases.
• 外观形态白色结晶粉末
• 储存条件密封, 常温干燥保存
• 产品应用用作防腐剂和抗氧剂.
• 性质描述白色结晶.熔点96-97°C.易溶于醇和醚,微溶于沸水,几乎不溶于冷水.

MSDS等安全信息

• GHS符号GHS07
• 危险类别水生慢性毒性 类别3
  特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  严重眼损伤 类别1
  皮肤致敏 类别1
  水生急性毒性 类别1
  皮肤致敏 类别1B
  急性毒性 类别4(经口)
  急性毒性 类别4(吸入)
  特定目标器官毒性-重复接触 类别2
  呼吸道致敏 类别1
  严重眼刺激 类别2A
• 警示词Warning
• 危险描述H412 |对水生生物有害并具有长期持续影响.
  H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H336 |可能引起嗜睡或头晕.
  H318 |造成严重眼损伤.
  H317 |可能引起皮肤过敏反应.
  H400 |对水生生物毒性极大.
  H302 |吞咽有害.
  H332 |吸入有害.
  H373 |长期或反复接触可能损害器官.
  H334 |吸入可能引起过敏或哮喘症状或呼吸困难.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明26-24/25-36
• 危险类别码36/37/38
• WGK Germany1

欧盟法规

上下游产品

合成工艺路线路线简述

• 合成目标产物 Propylparaben 主要起始原料 1-Propanol And 4-Hydroxybenzoic Acid
• 99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Iron Chloride (Fecl3); 3 H,Reflux
  标题:Synthesis Of Propyl P-Hydroxybenzoate With Fecl3.6H2O As A Catalyst
  作者:Wang,Mingxing; Song,Ximing; Zhang,Shufen; Yang,Jinzong
  参考文献:Huaxue Tongbao 日期:2002 卷标:65(11)]
  
  27739-13-5 = 94-13-3
  反应条件:1.1 Reagents: Diphenyl Disulfide,Sodium Solvents: N-Methyl-2-Pyrrolidone
  标题:Diphenyl Disulfide And Sodium In Nmp As An Efficient Protocol For In Situ Generation Of Thiophenolate Anion: Selective Deprotection Of Aryl Alkyl Ethers And Alkyl/aryl Esters Under Nonhydrolytic Conditions
  作者:Chakraborti,Asit K.; Nayak,Mrinal K.; Sharma,Lalima
  参考文献:Journal Of Organic Chemistry 日期:2002 卷标:67(6) 页码:1776-1780]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Titania,Sulfate
  标题:Study On Synthesis Of Nipagin Esters With Tio2/so4-2 Solid Acids-Zeolite As Catalyst
  作者:Xu,Jingshi; Chen,Huizong
  参考文献:Huaxue Shijie 日期:2000 卷标:41(12) 页码:641-644]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Titanium Tetrachloride,Sulfuric Acid,La3+ (Solid Superacids)
  标题:Study Of Rare Earth Solid Superacids For Catalytic Synthesis Of Hydroxybenzoic Esters
  作者:Xu,Jing-Shi; Chen,Hui-Zong
  参考文献:Jiangxi Shifan Daxue Xuebao 日期:2000 卷标:24(2) 页码:144-146]
  
  403477-23-6 = 94-13-3
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: N-Methyl-2-Pyrrolidone
  标题:A Mild And Chemoselective Method For Deprotection Of Aryl Acetates And Benzoates Under Non-Hydrolytic Conditions
  作者:Chakraborti,Asit K.; Sharma,Lalima; Sharma,Upasana
  参考文献:Tetrahedron 日期:2001 卷标:57(45) 页码:9343-9346]
  
  99-96-7 = 94-13-3
  反应条件:1.1 35 Min,98 °C; 2.5 H,98 °C1.2 Reagents: Sodium Carbonate Solvents: Water; Ph 7 - 8
  标题:Preparation Method Of Propyl P-Hydroxybenzoate
  参考文献:China]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Toluene,Water; 6 H,90 - 105 °C; 90 °C -> 5 °C
  标题:A Novel,Highly Efficient Azeotropic Method Of Esterification Of P-Hydroxybenzoic Acid
  作者:Shinde,Narayan D.; Patil,Laxmikant S.; Pawar,Omprakash B.
  参考文献:Organic Chemistry: An Indian Journal 日期:2011 卷标:7(3) 页码:165-167]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Benzimidazole Solvents: 1-Propanol; Reflux
  标题:Method For Preparing Paraben (P-Hydroxybenzoate Ester) With High Yield And Purity
  参考文献:China]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Choline Chloride,Methanesulfonic Acid Solvents: 1-Propanol; 80 °C
  标题:Method For Preparing Paraben Esters
  参考文献:China]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Palygorskite ([mg(Al0.5-1Fe0-0.5)]Si4(Oh)O10.4H2O),Titania,Sulfate Solvents: Cyclohexane; 4 H,Reflux
  标题:Synthesis Of Propylparaben With Solid Superacid So42-/tio2-Attapulgite As Catalyst
  作者:Qian,Yunhua; Jin,Yeling; Chen,Jing; Hu,Tao; Tan,Liqiang
  参考文献:Shipin Gongye Keji 日期:2007 卷标:28(11) 页码:189-191]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Titania,Sulfate; 4 H,Reflux
  标题:Synthesis Of Hydroxybenzoic Esters With Tio2/so42- Solid Acid Zeolites As Catalyst
  作者:Xu,Jing-Shi; Zhou,Guo-Bin; Wang,Hong-Ming; Chen,Hui-Zong
  参考文献:Jiangxi Shifan Daxue Xuebao 日期:2002 卷标:26(1) 页码:56-59]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Sulfuric Acid Solvents: Ethanol; 36 - 40 H,Reflux
  标题:Alkoxycarbonylphenyl 4-Alkoxycinnamate Liquid Crystals With Antiparallel Packing
  作者:Tabassum,Jamila; Aziz,Aftab; Muhammad,Khushi; Tahir,Muhammad Nawaz; Vieira,Andre A.; Et Al
  参考文献:Liquid Crystals 日期:2021 卷标:48(13) 页码:1908-1918]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: P-Toluenesulfonic Acid,Starch Solvents: 1-Propanol; Reflux
  标题:Preparation Of Parabens Catalyzed By Carbon Based Solid Acids
  参考文献:China]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Graphene (Oxide); Rt -> Reflux; Reflux
  标题:Green Preparation Of Paraben Compound Using Graphene Oxide Catalyst
  参考文献:China]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: L-Proline,Compd. With 1-Butyl-1H-Benzimidazole (1:1); Rt -> Reflux
  标题:Preparation Of Proline Ionic Liquid As Catalyst For Preparation Of Paraben
  参考文献:China]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Molybdate(3-),Tetracosa-μ-Oxododecaoxo[μ12-[phosphato(3-)-Ko:Ko:Ko:Ko′:Ko′:Ko′:... Solvents: 1-Propanol; 8 H,Rt -> Reflux
  标题:Benzothiazole-Based Ionic Liquid,Preparation Method Thereof And Application Thereof In Synthesis Of Paraben And Cinnamate
  参考文献:China]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Titania,Titanium Tungsten Oxide Silicate (Tiw12O36(Sio4)) Solvents: 1-Propanol; 5 H,Reflux
  标题:Synthesis Of Nipagin Esters With Heteropoly Acid As Catalyst
  作者:Guo,Hong; Xu,Xin-Yang; Chen,Shang-Dong
  参考文献:Shenyang Huagong Xueyuan Xuebao 日期:2005 卷标:19(2) 页码:81-83]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Titanium Tungsten Oxide Silicate (Tiw12O36(Sio4)); 2 H,85 - 90 °C1.2 Reagents: Sodium Bicarbonate,Sodium Hydroxide Solvents: Water; Ph 7 - 8
  标题:Synthesis Of P-Hydroxybenzoate Esters With Tisiw12O40/tio2
  作者:Yang,Shuijin; Liang,Yongguang; Sun,Jutang
  参考文献:Xiyou Jinshu Cailiao Yu Gongcheng 日期:2003 卷标:32(12) 页码:1033-1036]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: Sulfuric Acid; 5 H,Rt -> 110 °C1.2 Reagents: Sodium Carbonate Solvents: Water; Ph 6.0 - 8.5,Rt
  标题:Preparation Method Of Paraben
  参考文献:China]
  
  99-96-7 = 94-13-3
  反应条件:1.1 Catalysts: P-Toluenesulfonic Acid; 6 H,Rt -> Reflux1.2 Reagents: Water; Reflux; Reflux -> Rt
  标题:Preparation Method Of Propylparaben
  参考文献:China

海关参考信息

• 2905121000-正丙醇
  2906210000-苄醇
  2912110000-甲醛
  2912210000-苯甲醛
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• ➥ 防范代码详解
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