1,3-Dimethylbutylamine

Base Information

• Chemical Name: 1,3-Dimethylbutylamine
• CAS No.: 108-09-8
• Deprecated CAS: 54548-48-0
• Molecular Formula: C₆H₁₅N
• Molecular Weight: 101.192
• Hs Code.: 29211999
• European Community (EC) Number: 203-549-6
• NSC Number: 48080
• UN Number: 2379
• UNII: KXP599H5R6
• DSSTox Substance ID: DTXSID4025113
• Nikkaji Number: J35.117B
• Wikipedia: 1,3-Dimethylbutylamine
• Wikidata: Q19595727
• ChEMBL ID: CHEMBL1447446
• Mol file: 108-09-8.mol

Synonyms:1,3-dimethylbutylamine;4-amino-2-methylpentane;4-amino-2-pentanamine;Pentergy

Chemical Property of 1,3-Dimethylbutylamine

Chemical Property:

• Appearance/Colour: Clear colourless liquid
• Vapor Pressure: 25.9mmHg at 25°C
• Melting Point: -40.7°C (estimate)
• Refractive Index: n20/D 1.4085(lit.)
• Boiling Point: 108.416 °C at 760 mmHg
• PKA: 11.07±0.42(Predicted)
• Flash Point: 12.778 °C
• PSA: 26.02000
• Density: 0.767 g/cm³
• LogP: 2.08000
• Storage Temp.: Flammables area
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 101.120449483
• Heavy Atom Count: 7
• Complexity: 41.4
• Transport DOT Label: Flammable Liquid Corrosive

Purity/Quality:

≥99.0% ^*data from raw suppliers

1,3-Dimethylbutylamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,C
• Hazard Codes: F,C
• Statements: 11-22-34-20/21/22
• Safety Statements: 16-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(C)N
• Uses: 1,3-Dimethylbutylamine has been used to study the application of unfunctionized polymethacrylate resin (TSKgel G3000PWXL) as a stationary phase in liquid chromatography with UV detection.

Technology Process of 1,3-Dimethylbutylamine

There total 20 articles about 1,3-Dimethylbutylamine 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: 98.0%

N-(4-methylpentan-2-yl)formamide (75240-54-9) → 2-amino-4-methylpentane (15761-50-9,34017-11-3,54548-48-0,108-09-8)

Guidance literature:

With caesium carbonate; In methanol; at 80 ℃; for 5h;

Reference yield: 96.0%

4-methyl-2-pentanone (108-10-1) → 2-amino-4-methylpentane (15761-50-9,34017-11-3,54548-48-0,108-09-8)

Guidance literature:

With ammonia; hydrogen; In methanol; at 30 ℃; for 10h; Autoclave;

DOI:10.1021/acscatal.0c01872

Reference yield: 12.0%

4-methyl-pent-3-en-2-one (141-79-7) → Methyl isobutyl carbinol (108-11-2,72847-31-5) + 2-amino-4-methylpentane (15761-50-9,34017-11-3,54548-48-0,108-09-8) + 4-methyl-2-pentanone (108-10-1)

Guidance literature:

With ammonia; hydrogen; In o-xylene; at 150 ℃; for 20h; Autoclave;

DOI:10.1002/cctc.201402996

upstream raw materials:

4-methyl-pent-3-en-2-one

bis-(1,3-dimethyl-butylidene)-hydrazine

4-methyl-pent-3-en-2-one oxime

4-methyl-pentan-2-one oxime

Downstream raw materials:

N-ethyl-1,3-dimethylbutylamine

cyclohexyl-(1,3-dimethyl-butyl)-amine

C₁₅H₂₂ClN₃O

2-<4-Methyl-2-pentylamino>-aethanthiol

Refernces

• 1、 Tzikas,Tamm,Boller,Fuerst. "20,21-aziridine steroids: reaction of derivatives of the oximes of 5-pregnen-20-one, 9beta,10alpha-5-pregnen-20 and 9beta,10alpha-5,7-pregnadiene-20-one with lithium aluminium hydride, and of 3beta-hydroxy-5-pregnen-20-one oxime with Grignard reagents (author's transl)". . p. 1850 - 1850. Retrieved 1976.
• 2、 Ando,N. et al.. "-". . p. 2369 - 2371. Retrieved 1979.
• 3、 Li, Fulong,Liang, Youxiang,Wei, Yuwen,Zheng, Yukun,Du, Yan,Yu, Huimin. "Biochemical and Structural Characterization of an (R)-Selective Transaminase in the Asymmetric Synthesis of Chiral Hydroxy Amines". . p. 4582 - 4589. Retrieved 2021/08/07.
• 4、 Han, Sang-Woo,Shin, Jong-Shik. "Rapid and Quantitative Profiling of Substrate Specificity of ω-Transaminases for Ketones". . p. 3287 - 3295. Retrieved 2019/06/21.