Heptylbenzene

Base Information

• Chemical Name: Heptylbenzene
• CAS No.: 1078-71-3
• Molecular Formula: C13H20
• Molecular Weight: 176.302
• Hs Code.: 29029090
• European Community (EC) Number: 214-084-3
• NSC Number: 97413
• UNII: 12UC21C7SN
• DSSTox Substance ID: DTXSID3061477
• Nikkaji Number: J125.127I
• Wikidata: Q27160481
• Mol file: 1078-71-3.mol

Synonyms:Heptylbenzene;1078-71-3;1-PHENYLHEPTANE;n-Heptylbenzene;Benzene, heptyl-;Heptane, 1-phenyl-;Heptane, 1(or 7)-phenyl-;phenylheptane;1-heptylbenzene;UNII-12UC21C7SN;12UC21C7SN;EINECS 214-084-3;NSC 97413;NSC-97413;Heptane, phenyl-;heptyl-benzene;n-Peptylbenzene;NSC97413;1-Phenylheptane 98%;1-Phenylheptane, 98%;DTXSID3061477;CHEBI:88592;BAA07871;MFCD00009545;AKOS015890295;BS-42394;CS-0128904;FT-0608259;H0046;F21475;A801773;Q27160481

Chemical Property of Heptylbenzene

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.0443mmHg at 25°C
• Melting Point: ?48 °C(lit.)
• Refractive Index: n20/D 1.485(lit.)
• Boiling Point: 245.7 °C at 760 mmHg
• Flash Point: 95.4 °C
• PSA: 0.00000
• Density: 0.86 g/cm³
• LogP: 4.19950
• XLogP3: 6.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 176.156500638
• Heavy Atom Count: 13
• Complexity: 101

Purity/Quality:

98%,99%, ^*data from raw suppliers

Heptylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N
• Statements: 50/53
• Safety Statements: 23-24/25-61-60

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Aromatic Hydrocarbons
• Canonical SMILES: CCCCCCCC1=CC=CC=C1
• Uses: 1-Phenylheptane is used in zirconia and titania based stationary phase capillary HTLC, to separate alkyl benzene derivatives using an acetonitrile-water eluent.

Technology Process of Heptylbenzene

There total 122 articles about Heptylbenzene 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: 90.0%

1-phenyl-heptan-3-one (19969-04-1) → heptylbenzene (1078-71-3)

Guidance literature:

With polymethylhydrosiloxane; tris(pentafluorophenyl)borate; In dichloromethane; at 20 ℃;

DOI:10.1021/jo0204045

Reference yield: 89.0%

1-Bromoheptane (629-04-9) + phenylboronic acid (98-80-6) → heptylbenzene (1078-71-3)

Guidance literature:

With potassium tert-butylate; palladium diacetate; di-tert-butylmethylphosphonium tetraphenylborate; In tert-Amyl alcohol; at 25 ℃; for 24h; Product distribution / selectivity;

Reference yield: 85.0%

1-Bromoheptane (629-04-9) + phenyl trimethylsiloxane (2996-92-1,46143-12-8) → heptylbenzene (1078-71-3)

Guidance literature:

With tetrabutyl ammonium fluoride; di-tert-butylmethylphosphonium tetraphenylborate; palladium(II) bromide; In tetrahydrofuran; at 25 ℃; for 21h; Product distribution / selectivity;

upstream raw materials:

bromobenzene

1-Bromoheptane

Heptanophenone

n-butyl magnesium bromide

Downstream raw materials:

(4-Butyl-phenyl)-(4-heptyl-phenyl)-methanone

(4-Heptyl-phenyl)-p-tolyl-methanone

Octylbenzene

C₄₆H₄₉N₅O₆

Refernces

• 1、 Sawamura, Masaya,Kawaguchi, Yasuhide,Nakamura, Eiichi. "Conversion of Alkyl Halides into Alcohols Using a Near Stoichiometric Amount of Molecular Oxygen: An Efficient Route to 18O- And 17O-Labeled Alcohols". . p. 801 - 802. Retrieved 1997.
• 2、 Achonduh, George T.,Hadei, Niloufar,Valente, Cory,Avola, Stephanie,O'Brien, Christopher J.,Organ, Michael G.. "On the role of additives in alkyl-alkyl Negishi cross-couplings". . p. 4109 - 4111. Retrieved 2010.
• 3、 Berkowitz, William F.,Wu, Yanzhong. "Copper-catalyzed cross-coupling of alkylsamarium reagents with alkyl halides". . p. 3171 - 3174. Retrieved 1997.
• 4、 Hunter, Howard N.,Hadei, Niloufar,Blagojevic, Voislav,Patschinski, Pascal,Achonduh, George T.,Avola, Stephanie,Bohme, Diethard K.,Organ, Michael G.. "Identification of a higher-order organozincate intermediate involved in Negishi cross-coupling reactions by mass spectrometry and NMR spectroscopy". . p. 7845 - 7851. Retrieved 2011.
• 5、 Sawamura, Masaya,Kawaguchi, Yasuhide,Sato, Kenichi,Nakamura, Eiichi. "Sonochemical, aerobic conversion of alkyl halides into alcohols promoted by trialkyltin halide/NaBH3CN catalytic system". . p. 705 - 706. Retrieved 1997.
• 6、 Lu, Zeye,Zheng, Qingshu,Yang, Siqi,Qian, Chun,Shen, Yajing,Tu, Tao. "NHC-Iridium-Catalyzed Deoxygenative Coupling of Primary Alcohols Producing Alkanes Directly: Synergistic Hydrogenation with Sodium Formate Generated in Situ". . p. 10796 - 10801. Retrieved 2021/09/08.
• 7、 Babu, Reshma,Balaraman, Ekambaram,Midya, Siba P.,Subaramanian, Murugan,Yadav, Vinita. "Tandem Acceptorless Dehydrogenative Coupling-Decyanation under Nickel Catalysis". . p. 7552 - 7562. Retrieved 2021/06/28.