HEPTYL ACETATE

Base Information

• Chemical Name: HEPTYL ACETATE
• CAS No.: 112-06-1
• Deprecated CAS: 25360-20-7
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 29153900
• European Community (EC) Number: 203-932-8
• NSC Number: 3833
• UN Number: 1993
• UNII: 6551B78I5U
• DSSTox Substance ID: DTXSID9047124
• Nikkaji Number: J33.459F
• Wikipedia: Heptyl_acetate
• Wikidata: Q2823832
• Metabolomics Workbench ID: 3831
• ChEMBL ID: CHEMBL2228455
• Mol file: 112-06-1.mol

Synonyms:1-Heptylacetate;Heptyl alcohol, acetate;Heptyl ethanoate;NSC 3833;n-Heptyl acetate;

Chemical Property of HEPTYL ACETATE

Chemical Property:

• Appearance/Colour: Colorless liquid
• Vapor Pressure: 12 mm Hg ( 73 °C)
• Melting Point: -50 °C
• Refractive Index: n20/D 1.414
• Boiling Point: 191.603 °C at 760 mmHg
• Flash Point: 68.559 °C
• PSA: 26.30000
• Density: 0.876 g/cm³
• LogP: 2.51990
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 99.7
• Transport DOT Label: Combustible Liquid

Purity/Quality:

99% ^*data from raw suppliers

Heptyl ^*data from reagent suppliers

Safty Information:

• Statements: 38
• Safety Statements: 15

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCOC(=O)C
• Description: Heptyl acetate has a pleasant odor suggestive of pear (rose) and a sweet apricot-like taste. May be synthesized from n-heptyl alcohol and acetyl chloride in ether solution in the presence of magnesium dust.
• Uses: Artificial fruit essences.

Technology Process of HEPTYL ACETATE

There total 34 articles about HEPTYL ACETATE 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%

n-heptan1ol (111-70-6) + acetic anhydride (108-24-7) → heptyl acetate (112-06-1)

Guidance literature:

K5; In acetonitrile; at 20 ℃; for 0.416667h;

DOI:10.1007/s007060200010

Reference yield: 99.0%

n-heptan1ol (111-70-6) + acetic acid (64-19-7,77671-22-8) → heptyl acetate (112-06-1)

Guidance literature:

With bismuth(lll) trifluoromethanesulfonate; at 20 ℃; for 0.5h;

Reference yield: 97.0%

heptanol trimethylsilyl ether (18132-93-9) + acetic anhydride (108-24-7) → heptyl acetate (112-06-1)

Guidance literature:

bismuth(lll) trifluoromethanesulfonate; In acetonitrile; at 20 ℃; for 0.25h;

DOI:10.1007/s706-002-8249-1

upstream raw materials:

Ketene

n-heptan1ol

heptanal

acetic anhydride

Downstream raw materials:

1-Heptene

n-heptane

n-heptan1ol

acetic acid

Refernces

• 1、 Movassagh, Barahman,Atrak, Kobra. "Direct Conversion of Trimethylsilyl and Tetrahydropyranyl Ethers into Esters with Acid Chlorides in the Presence of Montmorillonite K-10". . p. 3907 - 3912. Retrieved 2003.
• 2、 Bianchi, Dario A.,Carabajal, María Ayelén,Ceccoli, Romina D.,Rial, Daniela V.. "Genome mining reveals new bacterial type I Baeyer-Villiger monooxygenases with (bio)synthetic potential". . . Retrieved 2020/03/19.
• 3、 álvarez-Calero, José María,Jorge, Zacarías D.,Massanet, Guillermo M.. "TiCl4/Et3N-Mediated Condensation of Acetate and Formate Esters: Direct Access to β-Alkoxy- and β-Aryloxyacrylates". supporting information. p. 6344 - 6347. Retrieved 2016/12/23.