Phenethylamine, alpha-butyl-

Base Information

• Chemical Name: Phenethylamine, alpha-butyl-
• CAS No.: 67309-36-8
• Molecular Formula: C12H19N
• Molecular Weight: 177.29
• DSSTox Substance ID: DTXSID50874359
• Nikkaji Number: J1.586.198C
• Mol file: 67309-36-8.mol

Synonyms:67309-36-8;Phenethylamine, alpha-butyl-;BRN 2640052;Benzeneethanamine, alpha-butyl-;1-Fenylo-3-propylo-aminopropan [Polish];1-Fenylo-3-propylo-aminopropan;4-12-00-02869 (Beilstein Handbook Reference);SCHEMBL3847568;A-BUTYL BENZENEETHANEAMINE;DTXSID50874359

Chemical Property of Phenethylamine, alpha-butyl-

Chemical Property:

• Vapor Pressure: 0.00874mmHg at 25°C
• Boiling Point: 266.2°C at 760 mmHg
• PKA: 10.91±0.35(Predicted)
• Flash Point: 111.6°C
• PSA: 26.02000
• Density: 0.921g/cm³
• LogP: 3.44690
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 177.151749610
• Heavy Atom Count: 13
• Complexity: 116

Purity/Quality:

1-PHENYLHEXAN-2-AMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC1=CC=CC=C1)N

Technology Process of Phenethylamine, alpha-butyl-

There total 10 articles about Phenethylamine, alpha-butyl- 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: 87.0%

1-phenyl-2-hexanone (25870-62-6) → 1-phenylhexyl-2-amine (67309-36-8)

Guidance literature:

With ammonia; hydrogen; In tetrahydrofuran; at 120 ℃; for 24h;

DOI:10.1126/science.aan6245

Reference yield:

C18H22N2 (124664-54-6) → 1-phenylhexyl-2-amine (67309-36-8)

Guidance literature:

With hydrogen; In ethanol; for 72h; under 37503.8 Torr;

DOI:10.1016/j.bmcl.2011.06.120

Reference yield:

4-methyl-N-(1-phenylhexan-2-yl)benzenesulfonamide → 1-phenylhexyl-2-amine (67309-36-8)

Guidance literature:

With titanium(IV) isopropylate; chloro-trimethyl-silane; magnesium; In tetrahydrofuran; at 80 ℃; for 15h; Inert atmosphere; Sealed tube;

DOI:10.1021/ja505823s

upstream raw materials:

pentanonitrile

benzylmagnesium chloride

α-Pentanoyl-α-phenyl-acetonitril

1-hexene

Downstream raw materials:

(+/-)-N-(methoxycarbonyl)-1-phenyl-2-aminohexane

C₁₉H₂₃N

Refernces

• 1、 Jensen, Kim L.,Standley, Eric A.,Jamison, Timothy F.. "Highly regioselective nickel-catalyzed cross-coupling of N -tosylaziridines and alkylzinc reagents". supporting information. p. 11145 - 11152. Retrieved 2014/08/18.
• 2、 Grunewald, Gary L.,Romero, F. Anthony,Chieu, Alex D.,Fincham, Kelcie J.,Bhat, Seema R.,Criscione, Kevin R.. "Exploring the active site of phenylethanolamine N-methyltransferase: 3-alkyl-7-substituted-1,2,3,4-tetrahydroisoquinoline inhibitors". . p. 1261 - 1273. Retrieved 2007/10/03.