Heptyl formate

Base Information

• Chemical Name: Heptyl formate
• CAS No.: 112-23-2
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• Hs Code.: 2915120000
• European Community (EC) Number: 203-949-0
• UNII: PU6O623G48
• DSSTox Substance ID: DTXSID9059416
• Nikkaji Number: J34.717E
• Wikidata: Q3077500
• Metabolomics Workbench ID: 46561
• ChEMBL ID: CHEMBL2270392
• Mol file: 112-23-2.mol

Synonyms:heptyl formate

Chemical Property of Heptyl formate

Chemical Property:

• Vapor Pressure: 1mmHg at 25°C
• Melting Point: -46.4°C
• Refractive Index: n20/D 1.413(lit.)
• Boiling Point: 178.2°Cat760mmHg
• Flash Point: 60°C
• PSA: 26.30000
• Density: 0.877g/cm³
• LogP: 2.76570
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 71.7

Purity/Quality:

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

HEPTYL FORMATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/38-41
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCOC=O
• Description: Heptyl formate has a fruity-floral odor with an orris-rose undertone and a sweet taste reminiscent of plum. May be synthesized from n-heptyl bromide and formamide at the boil.
• Uses: Heptyl Formate is a synthetic flavoring agent that is a moderately stable, colorless to light yellow liquid of fruity odor. it should be stored in glass or tin containers. it is used in fruit flavors such as apricot, pear, and plum with applications in beverages, ice cream, candy, and baked goods at 1–4 ppm.

Technology Process of Heptyl formate

There total 10 articles about Heptyl formate 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: 99.0%

formic acid (64-18-6) + n-heptan1ol (111-70-6) → n-heptyl formate (112-23-2)

Guidance literature:

With iodine; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1021/acs.orglett.6b03233

Reference yield: 97.0%

n-heptan1ol (111-70-6) + formic acid ethyl ester (109-94-4) → n-heptyl formate (112-23-2)

Guidance literature:

With bismuth(lll) trifluoromethanesulfonate; for 0.333333h; Heating;

Reference yield: 89.0%

Octanal (124-13-0) → n-heptyl formate (112-23-2)

Guidance literature:

With water; difluoro[4-(trifluoromethyl)phenyl]-λ³-bromane; In dichloromethane; at 0 ℃; for 1h; Inert atmosphere;

DOI:10.1021/ja104330g

upstream raw materials:

1-Bromoheptane

formamide

heptanal

n-heptan1ol

Downstream raw materials:

heptyl 3-(4-methoxyphenyl)propanoate

heptyl 2-(4-methoxyphenyl)propanoate

n-heptan1ol

Refernces

• 1、 -. "Method of using swelling-able acidic poly(ionic liquid) to catalyze esterification between formic acid and alkenes to prepare formate". Paragraph 0029; 0030; 0031; 0033; 0034; 0042; 0043-0046. . Retrieved 2018/11/04.
• 2、 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.