94-50-8

(苯甲酸辛酯,Octyl benzoate)
苯甲酸辛酯结构式图片|94-50-8结构式图片
苯甲酸辛酯
Octyl benzoate
94-50-8
C15H22O2
234.333984851837
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:苯甲酸辛酯结构式
苯甲酸辛酯MOL
66751

名称和标识符

MDLN/A
MDLN/A
MDLN/A
MDLN/A
MDLN/A
InChIKeyVECVSKFWRQYTAL-UHFFFAOYSA-N
Inchi1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
SMILESO=C(C1C=CC=CC=1)OCCCCCCCC

别名信息

- 中文别名 -

  • 苯甲酸辛酯
  • 苯甲酸正辛酯
  • 他莫昔芬 N-氧化物

- 英文别名 -

  • octyl benzoate
  • Benzoesaeure-n-octylester
  • Benzoesaeure-octylester
  • Benzoic acid octyl ester
  • n-Octyl benzoate
  • Benzoic acid, octyl ester
  • 8JQ9R1SYRZ
  • VECVSKFWRQYTAL-UHFFFAOYSA-N
  • AK176070
  • octylbenzoate
  • n-octylbenzoate
  • NSC21846
  • SY040460
  • U004
  • 094O508
  • Q27894190
  • 1-Octyl benzoate
  • Benzoic acid 1-octanyl ester
  • Caprylyl benzoate
  • Dena PF 681
  • NSC 21846
  • Octyl alcohol, benzoate
  • Octyl benzoate
  • 1-octyl benzoate
  • 1-octyl benzoate
  • 1-octyl benzoate
  • 1-octyl benzoate
  • 1-octyl benzoate
  • NSC-21846
  • NSC-21846
  • NSC-21846
  • NSC-21846
  • NSC-21846
  • DB-119971
  • DB-119971
  • DB-119971
  • DB-119971
  • DB-119971
  • capryl benzoate
  • capryl benzoate
  • capryl benzoate
  • capryl benzoate
  • capryl benzoate
  • DTXSID1059103
  • DTXSID1059103
  • DTXSID1059103
  • DTXSID1059103
  • DTXSID1059103
  • S10798
  • S10798
  • S10798
  • S10798
  • S10798
  • AKOS015915108
  • AKOS015915108
  • AKOS015915108
  • AKOS015915108
  • AKOS015915108
  • EINECS 202-339-1
  • EINECS 202-339-1
  • EINECS 202-339-1
  • EINECS 202-339-1
  • EINECS 202-339-1
  • CS-0162958
  • CS-0162958
  • CS-0162958
  • CS-0162958
  • CS-0162958
  • BENZOIC ACID 1-OCTANYL ESTER
  • BENZOIC ACID 1-OCTANYL ESTER
  • BENZOIC ACID 1-OCTANYL ESTER
  • BENZOIC ACID 1-OCTANYL ESTER
  • BENZOIC ACID 1-OCTANYL ESTER
  • UNII-8JQ9R1SYRZ
  • UNII-8JQ9R1SYRZ
  • UNII-8JQ9R1SYRZ
  • UNII-8JQ9R1SYRZ
  • UNII-8JQ9R1SYRZ
  • MFCD00995104
  • MFCD00995104
  • MFCD00995104
  • MFCD00995104
  • MFCD00995104
  • AS-17243
  • AS-17243
  • AS-17243
  • AS-17243
  • AS-17243
  • N-OCTYL BENZOAT
  • N-OCTYL BENZOAT
  • N-OCTYL BENZOAT
  • N-OCTYL BENZOAT
  • N-OCTYL BENZOAT
  • AI3-30501
  • AI3-30501
  • AI3-30501
  • AI3-30501
  • DENA PF 681
  • DENA PF 681
  • AI3-30501
  • DENA PF 681
  • DENA PF 681
  • DENA PF 681
  • CHEBI:156236
  • CHEBI:156236
  • CHEBI:156236
  • CHEBI:156236
  • CHEBI:156236
  • OCTYL ALCOHOL, BENZOATE
  • OCTYL ALCOHOL, BENZOATE
  • OCTYL ALCOHOL, BENZOATE
  • OCTYL ALCOHOL, BENZOATE
  • OCTYL ALCOHOL, BENZOATE
  • NS00021404
  • NS00021404
  • NS00021404
  • NS00021404
  • NS00021404
  • 94-50-8
  • 94-50-8
  • 94-50-8
  • 94-50-8
  • SCHEMBL132523
  • SCHEMBL132523
  • SCHEMBL132523
  • 94-50-8
  • SCHEMBL132523
  • CHEMBL118062
  • CHEMBL118062
  • CHEMBL118062
  • CHEMBL118062
  • SCHEMBL132523
  • benzoic acid octyl ester
  • benzoic acid octyl ester
  • CHEMBL118062
  • benzoic acid octyl ester
  • benzoic acid octyl ester
  • benzoic acid octyl ester

物化性质

实验特性

LogP4.20390
PSA26.30000
折射率1.491
沸点320.7°C at 760 mmHg
闪点135.2°C
密度0.964

计算特性

精确分子量234.16200
氢键供体数量0
氢键受体数量2
可旋转化学键数量9
同位素质量234.162
重原子数量17
复杂度195
同位素原子数量0
确定原子立构中心数量0
不确定原子立构中心数量0
确定化学键立构中心数量0
不确定化学键立构中心数量0
共价键单元数量1
疏水参数计算参考值(XlogP)5.7
互变异构体数量
表面电荷0
拓扑分子极性表面积26.3

国际标准相关数据

EINECS21846

海关数据

海关编码2916310090
海关数据

中国海关编码:

2916310090

概述:

2916310090 其他苯甲酸及其盐和酯. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 最惠国关税:6.5% 普通关税:30.0%

申报要素:

品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装

监管条件:

A.入境货物通关单
B.出境货物通关单

检验检疫类别:

R.进口食品卫生监督检验
S.出口食品卫生监督检验
M.进口商品检验
N.出口商品检验

Summary:

2916310090 other benzoic acid and its salts and esters。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tariff:6.5%。general tariff:30.0%

合成路线

合成路线:1 步
反应条件:
参考文献:
Impurity Annihilation: Chromatography-Free Parallel Mitsunobu Reactions
Barrett, Anthony G. M.; Roberts, Richard S.; Schroeder, Juergen, Organic Letters, 2000, 2(19), 2999-3001
合成路线:1 步
参考文献:
The synthesis of esters under microwave irradiation using dry-media conditions
Loupy, Andre; Petit, Alain; Ramdani, Mohamed; Yvanaeff, Celine; Majboub, Mustapha; et al, Canadian Journal of Chemistry, 1993, 71(1), 90-5
合成路线:1 步
反应条件:
参考文献:
Mild organic base-catalyzed primary alcohol-selective aroylation reaction using N-aroylcarbazoles for underexplored prodrugs
Morita, Yasuaki; Kang, Bubwoong; Nakashima, Rubi; Shimizu, Yuki; Sakai, Asumi; et al, ChemRxiv, 2020, 1, 1-5
合成路线:1 步
反应条件:
参考文献:
An alternative and facile purification procedure of amidation and esterification reactions using a medium fluorous Mukaiyama reagent
Matsugi, Masato; Suganuma, Misaki; Yoshida, Shoko; Hasebe, Shohei; Kunda, Yoko; et al, Tetrahedron Letters, 2008, 49(46), 6573-6574
合成路线:1 步
反应条件:
参考文献:
Transesterification of methyl benzoate with alcohols catalyzed by natural phosphate
Bazi, Fathallaah; El Badaoui, Hanane; Sokori, Samira; Tamani, Soumia; Hamza, Mohamed; et al, Synthetic Communications, 2006, 36(11), 1585-1592
合成路线:1 步
反应条件:
参考文献:
A fluorous Mukaiyama coupling reagent for a concise condensation reaction: utility of medium-fluorous strategy
Sugiyama, Yuya; Kurata, Yuki; Kunda, Yoko; Miyazaki, Atsushi; Matsui, Junko; et al, Tetrahedron, 2012, 68(20), 3885-3892
合成路线:1 步
反应条件:
参考文献:
N-Butyl-2,4-dinitro-anilinium p-toluenesulfonate as a highly active and selective esterification catalyst
Sattenapally, Narsimha; Wang, Wei; Liu, Huimin; Gao, Yong, Tetrahedron Letters, 2013, 54(48), 6665-6668
合成路线:1 步
反应条件:
参考文献:
Lanthanum complexes, their uses as ester synthesis catalysts, and preparation of esters by transesterification using the complexes or lanthanum alkoxides and ligands
, Japan, , ,
合成路线:1 步
反应条件:
参考文献:
Facile oxidation of aldehydes to esters using S·SnO2/SBA-1-H2O2
Qian, Guang; Zhao, Rui; Ji, Dong; Lu, Gaomeng; Qi, Yanxing; et al, Chemistry Letters, 2004, 33(7), 834-835
合成路线:1 步
反应条件:
参考文献:
A development of concise amidation and esterification reactions using a medium fluorous Mukaiyama reagent
Matsugi, Masato; Hayashi, Toshiya; Hasebe, Shohei; Kunda, Yoko, Meijo Daigaku Sogo Kenkyusho Sogo Gakujutsu Kenkyu Ronbunshu, 2009, 8, 123-128
合成路线:1 步
反应条件:
参考文献:
Fluorous N-alkyl-2-halopyridinium salt as condensation reagent
, Japan, , ,
合成路线:1 步
反应条件:
参考文献:
Simple and convenient synthesis of esters from carboxylic acids and alkyl halides using tetrabutylammonium fluoride
Matsumoto, Kouichi; Shimazaki, Hayato; Miyamoto, Yu; Shimada, Kazuaki; Haga, Fumi; et al, Journal of Oleo Science, 2014, 63(5), 539-544
合成路线:1 步
反应条件:
参考文献:
CeO2 as a versatile and reusable catalyst for transesterification of esters with alcohols under solvent-free conditions
Tamura, Masazumi; Hakim Siddiki, S. M. A.; Shimizu, Ken-ichi, Green Chemistry, 2013, 15(6), 1641-1646
合成路线:1 步
反应条件:
参考文献:
A mild esterification process in phosphonium salt ionic liquid
McNulty, James; Cheekoori, Sreedhar; Nair, Jerald J.; Larichev, Vladimir; Capretta, Alfredo; et al, Tetrahedron Letters, 2005, 46(21), 3641-3644
合成路线:1 步
反应条件:
参考文献:
Highly Powerful and Practical Acylation of Alcohols with Acid Anhydride Catalyzed by Bi(OTf)3
Orita, Akihiro; Tanahashi, Chiaki; Kakuda, Atsushi; Otera, Junzo, Journal of Organic Chemistry, 2001, 66(26), 8926-8934
合成路线:1 步
反应条件:
参考文献:
Synthesis and application of a novel asymmetric azo reagent: 1-(tert-butyl)-2-(4-chlorobenzyl) azodicarboxylate (tBCAD)
Xie, Jian; Xu, Cai; Dai, Qianjin; Wang, Xiaozhong; Xu, Gang; et al, Tetrahedron, 2017, 73(35), 5321-5326
合成路线:1 步
反应条件:
参考文献:
A facile and efficient protocol for esterification and acetalization in a PEG1000-D(A)IL/toluene thermoregulated catalyst-media combined systems
Wang, Yinglei; Zhi, Huizhen; Luo, Jun, Journal of Molecular Catalysis A: Chemical, 2013, 379, 46-52
合成路线:1 步
反应条件:
参考文献:
Cl3CCONH2/PPh3. A versatile reagent for synthesis of esters
Chantarasriwong, Oraphin; Jang, Doo Ok; Chavasiri, Warinthorn, Synthetic Communications, 2008, 38(16), 2845-2856
合成路线:1 步
反应条件:
参考文献:
Synthesis of α,ω-bis[(3-sulfo propyl)-1H-imidazolium-1-yl]polyethylene glycol bis(hydrogen sulfate) and determination of its properties as thermomorphic ionic liquid and its activity as esterification catalyst
Zhi, Hui-Zhen; Luo, Jun; Ma, Wei; Lu, Chun-Xu, Gaodeng Xuexiao Huaxue Xuebao, 2008, 29(4), 772-774
合成路线:1 步
反应条件:
参考文献:
Scope and mechanistic insights into the use of tetradecyl(trihexyl)phosphonium bistriflimide: a remarkably selective ionic liquid solvent for substitution reactions
McNulty, James; Nair, Jerald J.; Cheekoori, Sreedhar; Larichev, Vladimir; Capretta, Alfredo; et al, Chemistry - A European Journal, 2006, 12(36), 9314-9322

相关文献

专业数据库参考

PubChemId66751
PubChemId66751
PubChemId66751
PubChemId66751
PubChemId66751
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