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2-甲基戊酸 | 97-61-0

2-甲基戊酸
2-Methyl-pentanoic Acid
97-61-0
C6H12O2
116.158282279968
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:2-甲基戊酸结构式
7341
2-甲基戊酸价格
名称和标识符
MDL MFCD00002671
InChIKey OVBFMEVBMNZIBR-UHFFFAOYSA-N
Inchi 1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
SMILES O=C(C(CCC)C)O
BRN 1720655
别名信息
- 中文别名 -
  • 2-甲基戊酸
  • 二氢草莓酸
  • 2-Methylvaleric Acid 2-甲基戊酸
  • 2-甲基戊酸 标准品
  • 2-甲基正戊酸
  • 二氢草莓酸对照品
  • (±)-2-甲基戊酸
- 英文别名 -
  • 2-Methylpentanoic acid
  • 2-Methylvaleric acid
  • 2-METHYL-N-VALERIC ACID
  • 2-methylpentanoic
  • 2-METHYLPENTANOIC ACID FOR SYNTHESIS
  • 2-Methylvalerate
  • 2-Methyl-valeric acid
  • acidemethylvalerique
  • methylpentanoic acid
  • methylvaleric acid
  • PENTANOIC ACID,2-METHYL-
  • Pentanoic acid, 2-methyl-
  • Valeric acid, 2-methyl-
  • Methylpropylacetic acid
  • 2-Pentanecarboxylic acid
  • 2-methyl valeric acid
  • alpha-Methylvaleric acid
  • Pentanoic acid, methyl-
  • Kyselina 2-methylvalerova
  • FEMA No. 2754
  • 2-methyl-pentanoic acid
  • Kyselina 2-methylvalerova [Czech]
  • .alpha.-Methylvaleric acid
  • OVBFMEVBMNZIBR-UHFFFAOYSA-N
  • (2S)-2-methylpentanoate
  • 2-Methylpentanoic Acid.
  • 2-Methyl-n-valeric
  • 2-Methylpentanoic acid (ACI)
  • Valeric acid, 2-methyl- (6CI, 7CI, 8CI)
  • Valeric acid, α-methyl- (3CI)
  • (±)-2-Methylpentanoic acid
  • 2-Methyl-n-valeric acid
  • DL-2-Methylpentanoic acid
  • DL
  • NSC 8406
  • α-Methylvaleric acid
  • 2-Methylpentanoic Acid
物化性质
实验特性
LogP 1.50720
PSA 37.30000
折射率 n20/D 1.414(lit.)
水溶性 Soluble in water(13g/L).
沸点 195°C
熔点 -85°C
蒸气压 0.2±0.8 mmHg at 25°C
闪点 华氏:195.8 °F
摄氏:91 °C
FEMA 2754 | 2-METHYLVALERIC ACID
溶解度 13g/l
颜色与性状 不可用
溶解性 不可用
密度 0.931 g/mL at 25 °C(lit.)
折光率 1.411-1.416
计算特性
精确分子量 116.08400
氢键供体数量 1
氢键受体数量 2
可旋转化学键数量 3
同位素质量 116.083729621 g/mol
重原子数量 8
复杂度 78.6
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 1
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) 1.8
互变异构体数量
表面电荷 0
拓扑分子极性表面积 37.3
分子量 116.16
国际标准相关数据
EINECS 8406
海关数据
海关编码 2915900090
海关数据

中国海关编码:

2915900090

概述:

2915900090. 其他饱和无环一元羧酸及其酸酐(酰卤、过氧)化物、过氧酸及其卤化、硝化、磺化、亚硝化衍生物. 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:5.5%. 普通关税:30.0%

申报要素:

品名, 成分含量, 用途

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:

2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
An Efficient Iron(III)-Catalyzed Aerobic Oxidation of Aldehydes in Water for the Green Preparation of Carboxylic Acids
Yu, Han; Ru, Shi; Dai, Guoyong; Zhai, Yongyan; Lin, Hualin; et al, Angewandte Chemie, 2017, 56(14), 3867-3871

合成路线:1 步

反应条件:
参考文献:
Preparation of carboxylic acids by oxidation of aldehydes with nickel compounds
, Japan, , ,

合成路线:1 步

反应条件:
参考文献:
An Efficient Aerobic Oxidation Protocol of Aldehydes to Carboxylic Acids in Water Catalyzed by an Inorganic-Ligand-Supported Copper Catalyst
Yu, Han; Ru, Shi; Zhai, Yongyan; Dai, Guoyong; Han, Sheng; et al, ChemCatChem, 2018, 10(6), 1253-1257

合成路线:1 步

反应条件:
参考文献:
Synthesis and Evaluation of Antiallodynic and Anticonvulsant Activity of Novel Amide and Urea Derivatives of Valproic Acid Analogues
Kaufmann, Dan; Bialer, Meir; Shimshoni, Jakob Avi; Devor, Marshall; Yagen, Boris, Journal of Medicinal Chemistry, 2009, 52(22), 7236-7248

合成路线:1 步

参考文献:
Carboxylic Acids: Synthesis from alkenes (excluding reactions with carboxylic acid derivatives)
Evano, G., Science of Synthesis, 2006, 20, 205-240

合成路线:1 步

反应条件:
参考文献:
Preparation of sulfanylamide derivatives as anticonvulsant agents
, World Intellectual Property Organization, , ,

合成路线:1 步

反应条件:
参考文献:
Ultrasonic-Assisted condensation of aromatic and aliphatic aldehydes with 3-(Thiophen-2-yl)-5-Pyrazolone: Synthesis, characterization and Stereoselective application
Rizk, Hala F. ; Noser, Ahmed A. ; Ibrahim, Seham A. ; Fares, Amira K., Journal of Heterocyclic Chemistry, 2022, 59(12), 2190-2206

合成路线:1 步

反应条件:
参考文献:
Reductions with samarium(II) iodide
Molander, Gary A., Organic Reactions (Hoboken, 1994, (1994),

合成路线:1 步

反应条件:
参考文献:
Selective Oxoammonium Salt Oxidations of Alcohols to Aldehydes and Aldehydes to Carboxylic Acids
Qiu, Joseph C.; Pradhan, Priya P.; Blanck, Nyle B.; Bobbitt, James M.; Bailey, William F., Organic Letters, 2012, 14(1), 350-353

合成路线:1 步

反应条件:
参考文献:
Processes for preparing 4-methyl-5-nonanone and 4-methyl-5-nonanol
, European Patent Organization, , ,

合成路线:1 步

反应条件:
参考文献:
Solvent- and catalyst-free microwave-assisted decarboxylation of malonic acid derivatives
Cabrera-Rivera, Fanny Araceli; Hernandez-Vazquez, Luis Gabriel; Flores-Sanchez, Patricia; Duran-Galvan, Maria; Escalante, Jaime, Green and Sustainable Chemistry, 2017, 7(4), 270-280

合成路线:1 步

反应条件:
参考文献:
Iodoarene mediated efficient aerobic oxidation of aldehydes for carboxylic acids
Zeng, Kui; Stueckl, A. Claudia; Qin, Jie; Simon, Martin; Spyra, Can-Jerome; et al, Molecular Catalysis, 2023, 537,

合成路线:1 步

反应条件:
参考文献:
Fe3O4 nanoparticles/ethyl acetoacetate system for the efficient catalytic oxidation of aldehydes to carboxylic acids
Villano, Rosaria; Acocella, Maria Rosaria; Scettri, Arrigo, Tetrahedron Letters, 2014, 55(15), 2442-2445

合成路线:1 步

反应条件:
参考文献:
Cooperative N-heterocyclic carbene (NHC) and ruthenium redox catalysis: Oxidative esterification of aldehydes with air as the terminal oxidant
Zhao, Junfeng; Mueck-Lichtenfeld, Christian; Studer, Armido, Advanced Synthesis & Catalysis, 2013, 355(6), 1098-1106

合成路线:1 步

反应条件:
参考文献:
Facile synthesis of polyoxometalate supported on magnetic graphene oxide as a hybrid catalyst for efficient oxidation of aldehydes
Zarnegaryan, Ali, Scientific Reports, 2022, 12(1),

合成路线:1 步

反应条件:
参考文献:
Application of the chiral spiro iridium phosphine-oxazoline cationic complexes in asymmetric catalytic hydrogenation of unsaturated carboxylic acid
, World Intellectual Property Organization, , ,

合成路线:1 步

反应条件:
参考文献:
Catalyst- and additive-free sunlight-induced autoxidation of aldehydes to carboxylic acids
Shi, Hongwei; Li, Jun; Wang, Tao; Rudolph, Matthias; Hashmi, A. Stephen K., Green Chemistry, 2022, 24(15), 5835-5841

合成路线:1 步

反应条件:
参考文献:
Thexylborane
Mungall, William S., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2001, , 1-5

合成路线:1 步

反应条件:
参考文献:
Dicyclohexylborane
VanNieuwenhze, Michael S., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2001, , 1-3

合成路线:1 步

反应条件:
参考文献:
Light-promoted oxidation of aldehydes to carboxylic acids under aerobic and photocatalyst-free conditions
Batsika, Charikleia S.; Koutsilieris, Charalampos; Koutoulogenis, Giorgos S.; Kokotou, Maroula G.; Kokotos, Christoforos G.; et al, Green Chemistry, 2022, 24(16), 6224-6231

合成路线:1 步

反应条件:
参考文献:
Selective oxidation of alcohols and aldehydes with hydrogen peroxide catalyzed by methyltrioctylammonium tetrakis(oxodiperoxotungsto)phosphate(3-) under two-phase conditions
Venturello, Carlo; Gambaro, Mario, Journal of Organic Chemistry, 1991, 56(20), 5924-31
相关文献
专业数据库参考
PubChemId 7341
参考资料
Reaxys RN 1720655
Beilstein 2(4)942
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