3-Benzyl-4-heptanone

Base Information

• Chemical Name: 3-Benzyl-4-heptanone
• CAS No.: 7492-37-7
• Molecular Formula: C14H20O
• Molecular Weight: 204.312
• Hs Code.: 2914399000
• European Community (EC) Number: 231-317-4
• UNII: 64UYT55005
• DSSTox Substance ID: DTXSID50864073
• Nikkaji Number: J71.684G
• Wikidata: Q27263790
• Metabolomics Workbench ID: 49382
• Mol file: 7492-37-7.mol

Synonyms:3-Benzyl-4-heptanone;3-benzylheptan-4-one;7492-37-7;Morellone;Benzyl dipropyl ketone;4-Heptanone, 3-(phenylmethyl)-;1-Benzyldipropyl ketone;3-(Phenylmethyl)heptan-4-one;1-Benzyl dipropyl ketone;4-Heptanone, 3-benzyl-;3-(Phenylmethyl)-4-heptanone;FEMA No. 2146;EINECS 231-317-4;BRN 2262221;1-Phenyl-2-ethyl-3-hexanone;UNII-64UYT55005;64UYT55005;SCHEMBL1532450;FEMA 2146;Benzyl dipropyl ketone (incorr.);DTXSID50864073;CHEBI:169647;4-Heptanone, 3-benzyl- (8CI);3-(Phenylmethyl)-4-heptanone, 9CI;3-BENZYL-4-HEPTANONE [FHFI];AKOS017547716;LS-2577;3-BENZYL-4-HEPTANONE [USP-RS];FT-0692492;Q27263790

Chemical Property of 3-Benzyl-4-heptanone

Chemical Property:

• Vapor Pressure: 0.00206mmHg at 25°C
• Refractive Index: 1.493
• Boiling Point: 290.5 °C at 760 mmHg
• Flash Point: 107.9 °C
• PSA: 17.07000
• Density: 0.933 g/cm³
• LogP: 3.62450
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 204.151415257
• Heavy Atom Count: 15
• Complexity: 180

Purity/Quality:

99%, ^*data from raw suppliers

3-BENZYL-4-HEPTANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)C(CC)CC1=CC=CC=C1

Technology Process of 3-Benzyl-4-heptanone

There total 5 articles about 3-Benzyl-4-heptanone 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: 91.0%

4-heptanone (123-19-3) + benzyl bromide (100-39-0) → 3-benzyl-4-heptanone (7492-37-7)

Guidance literature:

With Ph(Me)NMnCl; In tetrahydrofuran; dimethyl sulfoxide; at 20 ℃; for 1h;

DOI:10.1016/S0040-4039(00)76829-8

Reference yield:

C16H26N2 → 3-benzyl-4-heptanone (7492-37-7)

Guidance literature:

With hydrogenchloride; In diethyl ether; water;

DOI:10.1016/j.tetasy.2016.09.001

Reference yield:

2-(heptan-4-ylidene)-1,1-dimethylhydrazine (14090-58-5) → 3-benzyl-4-heptanone (7492-37-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: (1S,2S)-N¹,N²-dimethyl-N¹,N²-diphenethylcyclohexane-1,2-diamine; sec.-butyllithium / toluene / -78 - 20 °C / Inert atmosphere; Schlenk technique

1.2: 22 h / -30 °C / Inert atmosphere; Schlenk technique

2.1: hydrogenchloride / water; diethyl ether

With hydrogenchloride; (1S,2S)-N¹,N²-dimethyl-N¹,N²-diphenethylcyclohexane-1,2-diamine; sec.-butyllithium; In diethyl ether; water; toluene;

DOI:10.1016/j.tetasy.2016.09.001

upstream raw materials:

4-heptanone

benzyl bromide

2-(heptan-4-ylidene)-1,1-dimethylhydrazine

Refernces

• 1、 Cahiez, Gerard,Figadere, Bruno,Clery, Patrick. "Highly Regioselective Monoalkylation of Ketones via Manganese Enolates Prepared from Manganese Amides.". . p. 3065 - 3068. Retrieved 2007/10/02.