Heptanophenone

Base Information

• Chemical Name: Heptanophenone
• CAS No.: 1671-75-6
• Molecular Formula: C13H18O
• Molecular Weight: 190.285
• Hs Code.: 29143900
• European Community (EC) Number: 216-802-0
• UNII: KX07WP06JY
• DSSTox Substance ID: DTXSID9048194
• Nikkaji Number: J12.311K
• Wikidata: Q9545668
• ChEMBL ID: CHEMBL3184477
• Mol file: 1671-75-6.mol

Synonyms:Heptanophenone;1-Phenylheptan-1-one;1671-75-6;1-Heptanone, 1-phenyl-;Enanthophenone;n-Heptanophenone;Hexyl Phenyl Ketone;1-Phenyl-1-heptanone;1-phenyl-heptan-1-one;UNII-KX07WP06JY;KX07WP06JY;DTXSID9048194;EINECS 216-802-0;n-Hexyl phenyl ketone;Heptanophenone, 98%;1-PHENYLHEPTANONE;1-Phenyl-1-heptanone #;SCHEMBL298006;1-OXO-1-PHENYLHEPTANE;CHEMBL3184477;DTXCID0028169;CHEBI:167824;BAA67175;Tox21_303543;MFCD00009539;AKOS000121147;NCGC00257355-01;AS-57715;CAS-1671-75-6;FT-0626926;H0369;F21466;A810827;J-010343;Q9545668

Chemical Property of Heptanophenone

Chemical Property:

• Appearance/Colour: clear slightly yellow to yellow liquid
• Melting Point: 17 °C(lit.)
• Refractive Index: n20/D 1.5077(lit.)
• Boiling Point: 283.3 °C at 760 mmHg
• Flash Point: 111.2 °C
• PSA: 17.07000
• Density: 0.935 g/cm³
• LogP: 3.83970
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 190.135765193
• Heavy Atom Count: 14
• Complexity: 157

Purity/Quality:

99% ^*data from raw suppliers

1-Phenyl-1-heptanone ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCC(=O)C1=CC=CC=C1
• Uses: 1-Phenyl-1-heptanone is a useful building block for organic synthesis. Heptanophenone was employed as test compound to compare the kinetic performance of monolithic and fused-core capillary C(18) columns in isocratic-elution liquid chromatography.

Technology Process of Heptanophenone

There total 118 articles about Heptanophenone 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: 100.0%

1-phenylheptan-1-ol (614-54-0) → Heptanophenone (1671-75-6)

Guidance literature:

1-phenylheptan-1-ol; With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; [bis(acetoxy)iodo]benzene; In dichloromethane; at 20 ℃; for 20h;

With sodium thiosulfate; In dichloromethane; water; at 20 ℃; for 0.25h;

DOI:10.1002/anie.201308391

Reference yield: 98.0%

1-hexene (592-41-6,25067-06-5) + benzaldehyde (100-52-7) → Heptanophenone (1671-75-6)

Guidance literature:

With 3-methylpyridin-2-ylamine; aniline; benzoic acid; Wilkinson's catalyst; In toluene; at 130 ℃; for 1h;

DOI:10.1002/1521-3773(20000901)39:17<3070::AID-ANIE3070>3.0.CO;2-G

Reference yield: 95.0%

1-hexene (592-41-6,25067-06-5) + benzyl alcohol (100-51-6,185532-71-2) → hexane (110-54-3) + Heptanophenone (1671-75-6)

Guidance literature:

With 5-hexyl-2,4,6-triaminopyrimidine; 5-[4-(Ph₂P)benzyl]-5-ethyl-2,4,6-(1H,3H,5H)-pyrimidinetrione; substituted barbituric acid aminopyridine-containing reagent; [Rh(coe)2Cl]2; cyclohexylamine; In 1,4-dioxane; phenol; at 150 ℃; for 2h;

DOI:10.1021/ol0608045

upstream raw materials:

1-phenylheptan-1-ol

n-hexylmagnesium bromide

benzonitrile

bromobenzene

Downstream raw materials:

2-phenyl-1-[2]pyridyl-octan-2-ol

1-phenyl-heptan-1-one-(2,4-dinitro-phenylhydrazone)

2,2-dimethyl-1-phenyl-heptan-1-one

2-ethyl-2-methyl-1-phenyl-heptan-1-one

Refernces

• 1、 Jun, Chul-Ho,Hong, Jun-Bae. "Catalytic transformation of aldimine to ketimine by Wilkinson's complex through transimination". . p. 887 - 889. Retrieved 1999.
• 2、 Zook,Rellahan. "-". . p. 881,885. Retrieved 1957.
• 3、 Langer,Waas,Knochel. "Preparation and reactions of new dialkylzincs obtained by a boron-zinc transmetalation". . p. 5261 - 5264. Retrieved 1993.
• 4、 Sato,F. et al.. "-". . p. 623 - 626. Retrieved 1979.
• 5、 Chang, Duck-Ho,Lee, Dae-Yon,Hong, Boo-Sun,Choi, Jun-Hack,Jun, Chul-Ho. "A New Solvent System for Recycling Catalysts for Chelation-Assisted Hydroacylation of Olefins with Primary Alcohols". . p. 424 - 425. Retrieved 2004.
• 6、 Yang, Jianping,Massaro, Luca,Krajangsri, Suppachai,Singh, Thishana,Su, Hao,Silvi, Emanuele,Ponra, Sudipta,Eriksson, Lars,Ahlquist, M?rten S. G.,Andersson, Pher G.. "Combined Theoretical and Experimental Studies Unravel Multiple Pathways to Convergent Asymmetric Hydrogenation of Enamides". supporting information. p. 21594 - 21603. Retrieved 2021/12/27.
• 7、 Bera, Mrinal K.,Chandra, Shubhadeep,De, Rimpa,Savarimuthu, S. Antony. "Direct conversion of secondary propargyl alcohols into 1,3-di-arylpropanoneviaDBU promoted redox isomerization and palladium assisted chemoselective hydrogenation in a single pot operation". . p. 17871 - 17877. Retrieved 2021/10/12.