Heptyl 2-methylpropanoate

Base Information

• Chemical Name: Heptyl 2-methylpropanoate
• CAS No.: 2349-13-5
• Molecular Formula: C11H22O2
• Molecular Weight: 186.294
• Hs Code.: 2915900090
• European Community (EC) Number: 219-076-3
• UNII: FE997Z53QF
• DSSTox Substance ID: DTXSID6062339
• Nikkaji Number: J99.513D
• Wikidata: Q27277945
• Metabolomics Workbench ID: 48872
• Mol file: 2349-13-5.mol

Synonyms:Heptyl 2-methylpropanoate;HEPTYL ISOBUTYRATE;Isobutyric acid, heptyl ester;2349-13-5;Propanoic acid, 2-methyl-, heptyl ester;Heptyl iobutyrate;HeptyI isobutyrate;Heptyl isobutanoate;FEMA No. 2550;n-Heptyl iso-butyrate;UNII-FE997Z53QF;FE997Z53QF;EINECS 219-076-3;AI3-21506;Heptyl 2-methylpropanoate #;Heptyl isobutyrate, >=98%;SCHEMBL277754;DTXSID6062339;FEMA 2550;HEPTYL ISOBUTYRATE [FHFI];CHEBI:179379;ENT 21506;ENT-21506;Propanoic acid,2-methyl-,heptyl ester;FT-0626936;Q27277945

Chemical Property of Heptyl 2-methylpropanoate

Chemical Property:

• Vapor Pressure: 0.158mmHg at 25°C
• Melting Point: -57.5°C (estimate)
• Refractive Index: n20/D 1.418(lit.)
• Boiling Point: 214.2 °C at 760 mmHg
• Flash Point: 82.9 °C
• PSA: 26.30000
• Density: 0.87 g/cm³
• LogP: 3.15600
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 130

Purity/Quality:

99% ^*data from raw suppliers

HEPTYL ISOBUTYRATE 95.00% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCOC(=O)C(C)C
• Description: Heptyl isobutyrate has a characteristic woody odor with distinctly herbaceous, sweet undernotes and a sweet herbaceous, fruity, and slightly warm, floral taste. Synthesis: By esterification of n-heptanol with isobutyric acid.
• Uses: Heptyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. it should be stored in glass or tin con- tainers. it is used in flavors for pineapple, pear, and orange with applications in beverages, ice cream, candy, and baked goods at 1–3 ppm.

Technology Process of Heptyl 2-methylpropanoate

There total 1 articles about Heptyl 2-methylpropanoate 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:

n-heptan1ol (111-70-6) + C29H28O2P(1+)*C4H7O2(1-) → heptyl isobutanoate (2349-13-5)

Guidance literature:

With triethylamine; at 20 ℃; for 24h;

DOI:10.1021/acscatal.7b02281

upstream raw materials:

n-heptan1ol

Refernces