87310-12-1 (壬基酚酸酯,pelargonicn acid, nonyl ester)

快速询单

结构式：

壬基酚酸酯MOL文件

CAS号：

87310-12-1

中文名称：

壬基酚酸酯

英文名称：

pelargonicn acid, nonyl ester

分子式：

C₁₈H₃₆O₂

分子量：

284.477246284485

壬基酚酸酯(87310-12-1)名称与标识符

名称

英文别名：

pelargonicn acid, nonyl ester;nonyl nonan-1-oate;nonyl nonanoate;Nonanoic acid 1-nonyl ester;

标识符

InChIKey：

WWDHABCVIVMHKP-UHFFFAOYSA-N

Inchi：

1S/C18H36O2/c1-3-5-7-9-11-13-15-17-20-18(19)16-14-12-10-8-6-4-2/h3-17H2,1-2H3

SMILES：

O=C(CCCCCCCC)OCCCCCCCCC

壬基酚酸酯(87310-12-1)物化性质

计算特性

精确分子量 : 284.271530387g/mol
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 16
同位素质量 : 284.271530387g/mol
重原子数量 : 20
复杂度 : 202
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） : 7.6
拓扑分子极性表面积 : 26.3Å²

壬基酚酸酯(87310-12-1)推荐厂家更多厂家(3)

公司名称	手机号/电话	联系人	QQ	微信	询单
深圳爱拓化学有限公司	13417589054	肖小姐	2644020535		询单
云南七恩生物科技有限公司	17387744357	冯凯飞	3271812604		询单

壬基酚酸酯(87310-12-1)合成路线

合成路线：1 步

143-08-8

_100%

87310-12-1

反应条件：

1.1 Reagents: Lithium bromide , Hydrochloric acid , Hydrogen peroxide Solvents: Water ; 3 - 3.5 h, 65 - 70 °C

参考文献：

Selective oxidation of primary alkanols into the "symmetrical" esters with the H2O2-MBr-HCl system

Nikishin, G. I.; et al, Russian Chemical Bulletin, 2011, 60(2), 310-312

合成路线：1 步

143-08-8

_98%

87310-12-1

反应条件：

1.1 Reagents: Sodium bromide , Sulfuric acid , Sodium bromate Solvents: Water ; 2.5 h, rt; 24 h, rt

参考文献：

Oxidative esterification of primary alcohols at room temperature under aqueous medium

Reddy, N. Naresh Kumar; et al, Synthetic Communications, 2018, 48(13), 1663-1670

合成路线：1 步

143-08-8

_97%

87310-12-1

反应条件：

1.1 Reagents: Ruthenium, [(1,2,5,6-η)-1,5-cyclooctadiene]bis[(1,2,3-η)-2-methyl-2-propenyl]- , 1H-Imidazolium, 1,3-dicyclohexyl-, chloride (1:1) Catalysts: Bis(1,3-dicyclohexyl-1,3-dihydro-2H-imidazol-2-ylidene)bis[(1,2,3-η)-2-methyl-2-… Solvents: Toluene ; 12 h, 70 °C; 70 °C → rt
1.2 24 h, 125 °C

参考文献：

N-Formylation of Amines by Methanol Activation

Ortega, Nuria; et al, Organic Letters, 2013, 15(7), 1776-1779

合成路线：1 步

_97%

反应条件：

1.1 Reagents: Bromine Solvents: Methanol ; 18 - 20 h, 20 °C

参考文献：

Primary alkanols: oxidative homocondensation in water and cross-condensation in methanol

Nikishin, G. I.; et al, Russian Chemical Bulletin, 2015, 64(12), 2845-2850

合成路线：1 步

143-08-8

_97%

87310-12-1

112-05-0

反应条件：

1.1 Reagents: Bromine Solvents: Water ; 18 - 20 h, 20 °C

参考文献：

Primary alkanols: oxidative homocondensation in water and cross-condensation in methanol

Nikishin, G. I.; et al, Russian Chemical Bulletin, 2015, 64(12), 2845-2850

合成路线：1 步

143-08-8

_86%

87310-12-1

124-19-6

反应条件：

1.1 Reagents: Pyridine Catalysts: Iodine , 4-Acetamido-TEMPO Solvents: Dichloromethane , Water ; 3 h, 20 - 25 °C
1.2 Reagents: Sodium thiosulfate Solvents: Water

参考文献：

Oxidative dimerization of alcohols in the presence of nitroxyl radical-iodine catalytic system

Kashparova, V. P.; et al, Russian Journal of General Chemistry, 2016, 86(11), 2423-2426

合成路线：1 步

143-08-8

_52%

87310-12-1

124-19-6

反应条件：

1.1 Reagents: Oxygen Catalysts: Palladium Solvents: (Trifluoromethyl)benzene ; 24 h, 1 atm, 60 °C

参考文献：

Non-plasmonic metal nanoparticles as visible light photocatalysts for the selective oxidation of aliphatic alcohols with molecular oxygen at near ambient conditions

Tana, Tana; et al, Chemical Communications (Cambridge, 2016, 52(77), 11567-11570

合成路线：1 步

143-08-8

_30%

87310-12-1

124-19-6

反应条件：

1.1 Reagents: Sodium bicarbonate , Iodine Catalysts: 4-Acetamido-TEMPO Solvents: Dichloromethane , Water ; 20 - 22 °C; 3 h, 20 - 22 °C
1.2 Reagents: Sodium thiosulfate pentahydrate Solvents: Water ; 5 min, 20 - 22 °C

参考文献：

A TEMPO-like nitroxide combined with an alkyl-substituted pyridine: An efficient catalytic system for the selective oxidation of alcohols with iodine

Kashparova, Vera P.; et al, Tetrahedron Letters, 2017, 58(36), 3517-3521

合成路线：1 步

_85%

反应条件：

1.1 Solvents: Toluene ; 5 min, 30 °C
1.2 Catalysts: (T-4)-[1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro[[2-(1-methy… Solvents: Toluene ; 1 h, 30 °C
1.3 Catalysts: Potassium hydroxide , Tricyclohexylphosphine Solvents: Toluene ; rt → 110 °C; 24 h, 110 °C

参考文献：

Dehydrogenative alcohol coupling and one-pot cross metathesis/dehydrogenative coupling reactions of alcohols using Hoveyda-Grubbs catalysts

Ozer, Halenur; et al, New Journal of Chemistry, 2021, 45(13), 5992-6000

合成路线：1 步

112-05-0

87310-12-1

143-08-8

反应条件：

1.1 Reagents: Hydrogen Catalysts: Iridium(2+), aqua(1,1′,4,4′,5,5′,6,6′-octahydro[2,2′-bipyrimidine]-5,5′-diol-κN1… ; 20 h, 5 MPa, 100 °C

参考文献：

Hydrogenation of Alkyl Carboxylic Acids with Tetrahydropyrimidine-Derived Iridium Complexes under Mild Conditions

Lu, Sheng-Mei; et al, ACS Catalysis, 2022, 12(15), 9238-9243

合成路线：1 步

反应条件：

1.1 Catalysts: Potassium hydroxide , Tricyclohexylphosphine Solvents: Toluene ; rt → 110 °C; 24 h, 110 °C

参考文献：

Dehydrogenative alcohol coupling and one-pot cross metathesis/dehydrogenative coupling reactions of alcohols using Hoveyda-Grubbs catalysts

Ozer, Halenur; et al, New Journal of Chemistry, 2021, 45(13), 5992-6000

合成路线：1 步

112-62-9

87310-12-1

112-05-0

反应条件：

1.1 Reagents: N-methylmorpholine N-oxide , Ozone Solvents: Dichloromethane

参考文献：

Synthesis of dibromoolefins via a tandem ozonolysis-dibromoolefination reaction

Brown, Brenna Arlyce; et al, Tetrahedron Letters, 2013, 54(8), 792-795

合成路线：2 步

反应条件：

1.1 Solvents: Toluene ; 5 min, rt
1.2 Catalysts: (T-4)-[1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro[[2-(1-methy… Solvents: Toluene ; 2 h, 80 °C; 80 °C → 110 °C
1.3 Catalysts: Potassium hydroxide , Tricyclohexylphosphine ; 110 °C
2.1 Solvents: Toluene ; 5 min, 30 °C
2.2 Catalysts: (T-4)-[1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro[[2-(1-methy… Solvents: Toluene ; 1 h, 30 °C
2.3 Catalysts: Potassium hydroxide , Tricyclohexylphosphine Solvents: Toluene ; rt → 110 °C; 24 h, 110 °C

参考文献：

Dehydrogenative alcohol coupling and one-pot cross metathesis/dehydrogenative coupling reactions of alcohols using Hoveyda-Grubbs catalysts

Ozer, Halenur; et al, New Journal of Chemistry, 2021, 45(13), 5992-6000

合成路线：1 步

_93%

反应条件：

1.1 Reagents: Hydrogen peroxide , Hydrogen bromide Solvents: Methanol , Water ; 65 - 70 °C; 7 - 9 h, 65 - 70 °C

参考文献：

Primary alkanols: oxidative homocondensation in water and cross-condensation in methanol

Nikishin, G. I.; et al, Russian Chemical Bulletin, 2015, 64(12), 2845-2850

合成路线：1 步

_64%

反应条件：

1.1 Reagents: Sodium bromate Catalysts: Hydrochloric acid , 4-(Benzoylamino)-2,2,6,6-tetramethyl-1-piperidinyloxy Solvents: Dimethylformamide , Water ; 2 h, rt

参考文献：

4-Benzamido-TEMPO Catalyzed Oxidation of a Broad Range of Alcohols to the Carbonyl Compounds with NaBrO3 under Mild Conditions

Shen, Jiaxuan; et al, Chinese Journal of Chemistry, 2014, 32(5), 405-409

合成路线：1 步

反应条件：

1.1 Reagents: Oxygen Catalysts: Cesium manganese oxide ; 48 h, 150 °C

参考文献：

Aerobic Self-Esterification of Alcohols Assisted by Mesoporous Manganese and Cobalt Oxide

Moharreri, Ehsan ; et al, ChemCatChem, 2019, 11(15), 3413-3422

合成路线：1 步

_63%

反应条件：

1.1 Reagents: Sodium bicarbonate , Potassium iodide , 4-Acetamido-TEMPO Catalysts: 2,6-Lutidine Solvents: Dichloromethane , Water ; pH 8.6, rt
1.2 Reagents: Hydrochloric acid Solvents: Water ; pH 5, rt

参考文献：

One-pot electrochemical synthesis of acid anhydrides from alcohols

Kashparova, V. P.; et al, Russian Journal of General Chemistry, 2017, 87(11), 2733-2735

合成路线：1 步

143-08-8