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Isobutyric anhydride | 97-72-3
Nome do produto：Isobutyric anhydride
Isobutyric anhydride, Chinese alias 2-methylpropionic anhydride, molecular formula C8H14O3, molecular weight 158.195. national standard number: 33593. it is used as an intermediate for the synthesis of pesticides and drugs, and for the preparation of isobutyric acid ester plasticizers and flavors / fragrances< Br>
- Isobutyric anhydride
- 2-Methylpropionic anhydride
- 2-methylpropanoyl 2-methylpropanoate
- Isobutyricanhydride (6CI,7CI,8CI)
- Propanoic acid, 2-methyl-, anhydride (9CI)
- 2-Methylpropanoic acid anhydride
- 2-Methylpropanoic anhydride
- Isobutanoic anhydride
- Isobutyric acid anhydride
- Isobutyryl anhydride
- Isobutyric anhydride (6CI, 7CI, 8CI)
- 2-Methylpropanoyl-2-methylpropanoate
- 2-Methylpropionic acid anhydride
- MDL：MFCD00008913
- InChIKey：LSACYLWPPQLVSM-UHFFFAOYSA-N
- Inchi：1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3
- SMILES：O=C(C(C)C)OC(C(C)C)=O
- BRN：386267
Propriedades Computadas
- Massa Exacta: 158.09400
- Contagem de dadores de ligações de hidrogénio: 0
- Contagem de aceitadores de ligações de hidrogénio: 3
- Contagem de Ligações Rotativas: 4
- Massa monoisotópica: 158.094294
- Contagem de Átomos Pesados: 11
- Complexidade: 141
- Contagem de átomos isótopos: 0
- Contagem de Estereocentros Átomos Definidos: 0
- Contagem de Estereocentros Átomos Indefinidos: 0
- Contagem de Stereocenters de Obrigações Definidas: 0
- Contagem de Stereocenters Indefined Bond: 0
- Contagem de Unidades Ligadas Covalentemente: 1
- XLogP3: 2
- Contagem de Tautomeros: nothing
- Carga de Superfície: 0
- Superfície polar topológica: 43.4
Propriedades Experimentais
- LogP: 1.36820
- PSA: 43.37000
- Índice de Refracção: n20/D 1.406(lit.)
- Coeficiente de partição da água: decompose
- Ponto de ebulição: 182°C
- Ponto de Fusão: −56 °C (lit.)
- Pressão de vapor: 10 mmHg ( 67 °C)
- Ponto de Flash: Degrees Fahrenheit:154.4°F
Degrees Celsius:68°C - FEMA: 2440
- Cor/Forma: Colorless transparent liquid with pungent smell. [1]
- Solubilidade: Slightly soluble in water, miscible in ethanol and diethyl ether. [12]
- Sensibilidade: Moisture Sensitive
- Densidade: 0.954 g/mL at 25 °C(lit.)
-
Símbolo:
GHS05
GHS06 
- RTECS：NQ5550000
- WGK Alemanha：3
- Termo de segurança：8
- Instrução de Segurança：S26-S36/37/39-S45
- Grupo de Embalagem：II
- Frases de Risco：R21/22; R34
-
Sinal de mercadorias perigosas：
C
- Número de transporte de matérias perigosas：2922
- Declaração de perigo：H301,H311,H314
- Declaração de Advertência：P280,P301+P310,P305+P351+P338,P310
- Pedir：dangerous
- Condição de armazenamento：Store at 0 ° C
- PackingGroup：III
- Código da categoria de perigo：21/22-34
- Palavra de Sinal：Danger
- TSCA：Yes
- Limite explosivo：1.09%, 87°F
- Classe de Perigo：8
- CÓDIGOS DA MARCA F FLUKA：13-21
- CÓDIGO SH：2915900090
- Dados aduaneiros：
China Customs Code:
2915900090Overview:
2915900090. Other saturated acyclic monocarboxylic acids and their anhydrides(Acyl halide\Peroxygenation)Chemicals\Peroxy acid and its halogenation\nitrification\sulfonation\Nitrosative derivative. VAT:17.0%. Tax refund rate:9.0%. Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods). MFN tariff:5.5%. general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Regulatory conditions:
A.Customs clearance form for Inbound Goods
B.Customs clearance form for outbound goodsInspection and quarantine category:
R.Sanitary supervision and inspection of imported food
S.Sanitary supervision and inspection of exported food
M.Import commodity inspection
N.Export commodity inspectionSummary:
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%
Circuito Sintético 1
Condições de reacção
+ Expandir
Referência
- Product class 4: carboxylic acid anhydrides and their sulfur, selenium, and tellurium derivatives, Science of Synthesis, 2006, , 617-641
Circuito Sintético 2
Condições de reacção
+ Expandir
1.1
Reagents:
Methyl oleate
,
Oxygen
Catalysts:
Cobalt oxide
Solvents:
Acetonitrile
;
6 h, 1 atm, 25 °C
Referência
- Highly efficient and robust aerobic co-oxidation of olefins and aldehydes over CoOx dispersed within hierarchical silicalite-1 zeolites, Green Chemistry, 2022, 24(16), 6200-6214
Circuito Sintético 3
Condições de reacção
+ Expandir
1.1
Reagents:
Thionyl chloride
,
Pyridine, 4-ethenyl-, polymer with diethenylbenzene and 1-ethenyl-4-ethylbenzene
Solvents:
Dichloromethane
1.1 Reagents: Di-tert-butyl dicarbonate Catalysts: Magnesium chloride Solvents: Tetrahydrofuran ; 6 h, rt
1.1 Reagents: Phosphorus pentoxide , Sulfuric acid ; 0.5 h, 20 °C; 3 h, 100 °C
1.1 Reagents: Di-tert-butyl dicarbonate Catalysts: Magnesium chloride Solvents: Tetrahydrofuran ; 6 h, rt
1.1 Reagents: Phosphorus pentoxide , Sulfuric acid ; 0.5 h, 20 °C; 3 h, 100 °C
Referência
- Phase-managed organic synthesis. 3. Symmetrical anhydrides from carboxylic acids via polymer-assisted reactionReaction of dicarbonates with carboxylic acids catalyzed by weak lewis acids: general method for the synthesis of anhydrides and estersMethod for preparing low carbon chain symmetric anhydride, Tetrahedron Letters, 1986, 27(41), 4937-40
Circuito Sintético 4
Condições de reacção
+ Expandir
1.1
350 °C → 500 °C; 0.01 - 1 s, 60 - 120 torr, 400 - 500 °C
2.1 -
2.1 -
Referência
- Method and device for preparation of compounds using isobutyric acid and acetic anhydride, China, , ,
Circuito Sintético 5
Condições de reacção
+ Expandir
1.1
Reagents:
Divinylbenzene-4-vinylpyridine copolymer
Solvents:
Dichloromethane
Referência
- Phase-managed organic synthesis. 2. A new polymer-assisted synthesis of acid anhydrides, Tetrahedron Letters, 1986, 27(41), 4933-6
Circuito Sintético 6
Condições de reacção
+ Expandir
1.1
Catalysts:
(T-4)-Dichlorobis(triphenylphosphine)cobalt
Solvents:
Dichloromethane
1.1 Catalysts: (T-4)-Dichlorobis(triphenylphosphine)cobalt (polymer-supported) Solvents: Dichloromethane
1.1 Catalysts: (T-4)-Dichlorobis(triphenylphosphine)cobalt (polymer-supported) Solvents: Dichloromethane
Referência
- Preparation of a Resin-Bound Cobalt Phosphine Complex and Assessment of Its Use in Catalytic Oxidation and Acid Anhydride SynthesisPreparation of a Resin-Bound Cobalt Phosphine Complex and Assessment of Its Use in Catalytic Oxidation and Acid Anhydride Synthesis, Journal of Organic Chemistry, 2000, 65(15), 4770-4772
Circuito Sintético 7
Condições de reacção
+ Expandir
1.1
Reagents:
Trichloroisocyanuric acid
Solvents:
Dichloromethane
;
1 - 2 min, rt; rt → 0 °C
1.2 Reagents: Triethylamine , Water ; rt
1.2 Reagents: Triethylamine , Water ; rt
Referência
- Metal-free oxidative self-coupling of aldehydes or alcohols to symmetric carboxylic anhydrides, Tetrahedron Letters, 2017, 58(26), 2533-2536
Circuito Sintético 8
Condições de reacção
+ Expandir
Referência
- Chemical apparatus and method for preparing isobutyric anhydridePreparation of cyclic nucleotides as STING agonistsPreparation method of 2,2,4,4-tetramethyl-1,3-cyclobutanediol, China, , ,
Circuito Sintético 9
Condições de reacção
+ Expandir
1.1
Reagents:
Sulfuric acid
Catalysts:
Naphtha (petroleum), hydrotreated heavy
Solvents:
Water
;
5 °C → 27 °C
2.1 Reagents: Acetic anhydride ; < 400 mbar, 120 °C
2.1 Reagents: Acetic anhydride ; < 400 mbar, 120 °C
Referência
- Process for the production of diacyl peroxides, World Intellectual Property Organization, , ,
Circuito Sintético 10
Condições de reacção
+ Expandir
1.1
Reagents:
Triethylamine
,
Cerium trichloride
Solvents:
Acetonitrile
;
2 h, 40 °C
Referência
- Response surface methodology based on the Box-Behnken design for optimizing the synthesis of symmetrical anhydrides from acid chlorides using cerium (III) as a homogeneous catalyst, ChemistrySelect, 2023, 8(28),
Circuito Sintético 11
Condições de reacção
+ Expandir
1.1
Catalysts:
Trichloroisocyanuric acid
Solvents:
Dichloromethane
;
1 - 2 min, rt; rt → 0 °C
1.2 0 °C
1.3 Reagents: Triethylamine ; 0 °C; rt
1.2 0 °C
1.3 Reagents: Triethylamine ; 0 °C; rt
Referência
- Anhydrides from aldehydes or alcohols via oxidative cross-coupling, New Journal of Chemistry, 2017, 41(3), 931-939
Circuito Sintético 12
Condições de reacção
+ Expandir
1.1
Reagents:
Triethylamine
Solvents:
Chloroform
Referência
- Influence of aliphatic amide terminals on the thermoresponsive properties of hyperbranched polyethylenimines, Chinese Journal of Polymer Science, 2014, 32(10), 1338-1347
Circuito Sintético 13
Condições de reacção
+ Expandir
1.1
Reagents:
Sulfuric acid
;
pH 2.5, 40 °C
2.1 Reagents: Acetic anhydride ; < 400 mbar, rt → 120 °C
2.1 Reagents: Acetic anhydride ; < 400 mbar, rt → 120 °C
Referência
- Process for the production of peroxyesters, World Intellectual Property Organization, , ,
Circuito Sintético 14
Condições de reacção
+ Expandir
1.1
Reagents:
Hydrogen
Catalysts:
Palladium
;
4 h, 20 bar, 70 °C
2.1 Catalysts: Silica ; 500 °C
2.1 Catalysts: Silica ; 500 °C
Referência
- Preparation method of 2,2,4,4-tetramethyl-1,3-cyclobutanediol, Korea, , ,
Circuito Sintético 15
Condições de reacção
+ Expandir
1.1
Reagents:
Potassium carbonate
Catalysts:
Bromo[1,1′-thiobis[methane]]copper
Solvents:
Acetonitrile
;
5 min, rt
1.2 Solvents: Acetonitrile ; 9 - 12 min, 6 atm, 43 °C; 8 h, 43 °C
1.2 Solvents: Acetonitrile ; 9 - 12 min, 6 atm, 43 °C; 8 h, 43 °C
Referência
- Light-Mediated Synthesis of Aliphatic Anhydrides by Cu-Catalyzed Carbonylation of Alkyl Halides, Journal of the American Chemical Society, 2023, 145(17), 9423-9427
Circuito Sintético 16
Condições de reacção
+ Expandir
Referência
- Product class 4: carboxylic acid anhydrides and their sulfur, selenium, and tellurium derivatives, Science of Synthesis, 2006, , 617-641
Circuito Sintético 17
Condições de reacção
+ Expandir
1.1
Reagents:
Sulfuric acid
;
pH 2.5, 40 °C
2.1 Reagents: Acetic anhydride ; < 400 mbar, rt → 120 °C
2.1 Reagents: Acetic anhydride ; < 400 mbar, rt → 120 °C
Referência
- Process for the production of peroxyesters, World Intellectual Property Organization, , ,
Circuito Sintético 18
Condições de reacção
+ Expandir
1.1
300 mm Hg → 80 mm Hg, 115 - 120 °C
Referência
- Method and device for preparation of compounds using isobutyric acid and acetic anhydrideDehydration process for making isobutyric anhydride from isobutyric acid and acetic anhydride, China, , ,
Circuito Sintético 19
Condições de reacção
+ Expandir
1.1
Reagents:
Isobutyraldehyde
,
Oxygen
Catalysts:
1H-Imidazole, cobalt(2+) salt (2:1)
Solvents:
Acetonitrile
;
5 h, 308 K
Referência
- Epoxidation of olefins with O2 and isobutyraldehyde catalyzed by cobalt (II)-containing zeolitic imidazolate framework material, Catalysis Communications, 2011, 12(13), 1183-1187
Circuito Sintético 20
Condições de reacção
+ Expandir
1.1
Solvents:
Benzene
Referência
- Dehydration induced by intramolecular redox character of a stable allylidenetributylphosphorane, Tetrahedron Letters, 1997, 38(45), 7893-7896
- 1. The thermal decomposition of propanoic and 2-methylpropanoic anhydrides in the gas phase Peter G. Blake,Alan Craggs,Mohammad Baghal Vayjooee J. Chem. Soc. Perkin Trans. 2 1976 986
- 2. Thiol–ene “click” reactions and recent applications in polymer and materials synthesis: a first update Andrew B. Lowe Polym. Chem. 2014 5 4820
- 3. Effect of sea-buckthorn pulp and flaxseed residues on quality and shelf life of bread Xin Guo,Longkai Shi,Shuai Yang,Roujia Yang,Xinyue Dai,Tao Zhang,Ruijie Liu,Ming Chang,Qingzhe Jin,Xingguo Wang Food Funct. 2019 10 4220
- 4. Variable coordination geometries via an amine-tethered-enamidophosphinimine ligand on cobalt Tatsuya Suzuki,Hideki Masuda,Michael D. Fryzuk Dalton Trans. 2017 46 6612
- 5. Identification of absorbed constituents and evaluation of the pharmacokinetics of main compounds after oral administration of yindanxinnaotong by UPLC-Q-TOF-MS and UPLC-QqQ-MS Leilei Gong,Haiyu Xu,Huijun Yuan,Lan Wang,Xiaojie Yin,Moqi Fan,Long Cheng,Xiaojing Ma,Rixin Liang,Hongjun Yang RSC Adv. 2018 8 15725
- 6. Open simultaneous saccharification and fermentation of l-lactic acid by complete utilization of sweet sorghum stalk: a water-saving process Yong Wang,Kai Huo,Lijuan Gao,Guoqun Zhao,Bin Wang,Jinlong Liu RSC Adv. 2021 11 5284
- 7. Index of subjects, 1976 J. Chem. Soc. Perkin Trans. 2 1976 1945
- 8. Inclusion adducts of 4,4-bis(4’-biphenylyl)cyclohexa-2,5-dienone: a clay mimic organic host V. S. Senthil Kumar,Ashwini Nangia Chem. Commun. 2001 2392
- 9. Mitigation of acid corrosion on carbon steel by novel pyrazolone derivatives M. A. Deyab,A. S. Fouda,M.?M. Osman,S. Abdel-Fattah RSC Adv. 2017 7 45232
- 10. A nitroketene to nitrile oxide transformation C. Oliver Kappe,Gert Kollenz,Curt Wentrup J. Chem. Soc. Chem. Commun. 1992 485
-
Ethyl Pivalate N.o CAS.: 3938-95-2 -
ethyl isobutyrate N.o CAS.: 97-62-1 -
Isobutyl isobutyrate N.o CAS.: 97-85-8 -
isobutyl propionate N.o CAS.: 540-42-1 -
propyl isobutyrate N.o CAS.: 644-49-5 -
Pivalic anhydride N.o CAS.: 1538-75-6
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