Butylmalonic acid

Base Information

• Chemical Name: Butylmalonic acid
• CAS No.: 534-59-8
• Molecular Formula: C7H12O4
• Molecular Weight: 160.17
• Hs Code.: 2917190090
• European Community (EC) Number: 208-602-7
• NSC Number: 791
• UNII: 4X9O8XSJ0E
• DSSTox Substance ID: DTXSID10870594
• Nikkaji Number: J6.340A
• Wikidata: Q27260635
• Mol file: 534-59-8.mol

Synonyms:2-n-butylmalonate;butylmalonic acid

Chemical Property of Butylmalonic acid

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 2.69E-05mmHg at 25°C
• Melting Point: 105-107 °C(lit.)
• Refractive Index: 1.4344 (estimate)
• Boiling Point: 333.083 °C at 760 mmHg
• PKA: pK (5°): 2.96
• Flash Point: 169.449 °C
• PSA: 74.60000
• Density: 1.198 g/cm³
• LogP: 0.96200
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 438g/L(25 oC)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 160.07355886
• Heavy Atom Count: 11
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

Butylmalonic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C(=O)O)C(=O)O

Technology Process of Butylmalonic acid

There total 24 articles about Butylmalonic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

5-butyl-2,2-dimethyl-1,3-dioxane-4,6-dione (57742-51-5) → n-butylmalonic acid (534-59-8)

Guidance literature:

With hydrogenchloride; for 0.05h; microwave irradiation;

Reference yield: 91.0%

dimethyl 2-butylmalonate (39520-22-4) → n-butylmalonic acid (534-59-8)

Guidance literature:

With water; sodium hydroxide; In methanol; at 70 ℃; for 1h;

DOI:10.3762/bjoc.17.135

Reference yield: 89.0%

diethyl butylmalonate (133-08-4) → n-butylmalonic acid (534-59-8)

Guidance literature:

With water; sodium hydroxide; Reflux;

DOI:10.1016/j.bmcl.2010.04.123

upstream raw materials:

1-Chloropentane

n-pentylsodium

pentane

benzene

Downstream raw materials:

2-butyl-3t-(4-isopropyl-phenyl)-acrylic acid

5-butyl-1-(4-ethoxyphenyl)-2-[4-(isopropenylcarbonyloxy)butylthio]-6-oxo-1,6-dihydropyrimidin-3-ium-4-olate

2-butyl-N′¹,N′³-dimethyl-N′¹,N′³-bis(phenylcarbonothioyl)malonohydrazide

4-hexanoylresorcinol

Refernces

• 1、 Yu, Shuling,Hong, Chao,Liu, Zhanxiang,Zhang, Yuhong. "Synthesis of Cyclopentenones through Rhodium-Catalyzed C-H Annulation of Acrylic Acids with Formaldehyde and Malonates". supporting information. p. 5054 - 5059. Retrieved 2021/07/20.
• 2、 Jiang, Yuqin,Li, Pengfei,Li, Xingwei,Liu, Bingxian,Zhao, Jie. "Iodonium Ylides as Carbene Precursors in Rh(III)-Catalyzed C-H Activation". supporting information. p. 7475 - 7479. Retrieved 2020/10/12.