6-Phenylhexan-3-one

Base Information

• Chemical Name: 6-Phenylhexan-3-one
• CAS No.: 58977-36-9
• Molecular Formula: C12H16 O
• Molecular Weight: 176.258
• European Community (EC) Number: 261-531-3
• UNII: 2GU8ASY2TF
• DSSTox Substance ID: DTXSID20207716
• Nikkaji Number: J308.580E
• Wikidata: Q83081688
• Mol file: 58977-36-9.mol

Synonyms:6-Phenylhexan-3-one;58977-36-9;6-Phenyl-3-hexanone;ethyl 3-phenylpropyl ketone;EINECS 261-531-3;2GU8ASY2TF;3-Hexanone, 6-phenyl-;UNII-2GU8ASY2TF;SCHEMBL3642535;DTXSID20207716;AKOS011913490

Chemical Property of 6-Phenylhexan-3-one

Chemical Property:

• Vapor Pressure: 0.00425mmHg at 25°C
• Boiling Point: 278.5°C at 760 mmHg
• Flash Point: 124.3°C
• PSA: 17.07000
• Density: 0.95g/cm³
• LogP: 2.98840
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 176.120115130
• Heavy Atom Count: 13
• Complexity: 145

Purity/Quality:

99% ^*data from raw suppliers

6-PHENYLHEXAN-3-ONE ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)CCCC1=CC=CC=C1

Technology Process of 6-Phenylhexan-3-one

There total 41 articles about 6-Phenylhexan-3-one 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: 85.0%

allylbenzene (300-57-2,57807-91-7) + allyl alcohol (107-18-6) → ethyl 3-phenylpropyl ketone (58977-36-9)

Guidance literature:

With 2-Amino-4-methylpyridine; aniline; benzoic acid; RhCl(PPh₃)3; at 130 ℃; for 3h;

DOI:10.1021/jo025541g

Reference yield: 75.0%

2-benzyl-5,6-dihydrothiin-4-one (90996-81-9) → ethyl 3-phenylpropyl ketone (58977-36-9)

Guidance literature:

With hydrogen; nickel; In methanol; for 6h; Heating;

Reference yield: 50.0%

(E)-2-methyl-5-phenyl-1-pentenyl(phenyl)iodonium tetrafluoroborate → iodobenzene (591-50-4) + hex-4-yn-1-ylbenzene (34298-75-4) + ethyl 3-phenylpropyl ketone (58977-36-9) + 1-phenyl-5-hexanone (14171-89-2)

Guidance literature:

In acetic acid; at 60 ℃; for 40h; Further byproducts given;

DOI:10.1246/bcsj.72.2761

upstream raw materials:

phenyl-1 hexanol-2

phenylbutyric acid chloride

diethylzinc

2-(6-(2-methoxyethyl)pyridyl) 4-phenylbutanoate

Downstream raw materials:

1-phenyl-3-cyclopropylpropane

phenyl-1 hexanol-2