Isobutyl heptanoate

Base Information

• Chemical Name: Isobutyl heptanoate
• CAS No.: 7779-80-8
• Molecular Formula: C11H22 O2
• Molecular Weight: 186.294
• Hs Code.: 2915900000
• European Community (EC) Number: 231-940-1
• UNII: LJS6KH0B8M
• DSSTox Substance ID: DTXSID8064806
• Nikkaji Number: J36.958F
• Wikidata: Q27283032
• Metabolomics Workbench ID: 46560
• Mol file: 7779-80-8.mol

Synonyms:Isobutyl heptanoate;2-Methylpropyl heptanoate;7779-80-8;Heptanoic acid, 2-methylpropyl ester;Isobutyl enanthate;Isobutyl heptylate;Isobutyl heptoate;FEMA 2200;HEPTANOIC ACID, ISOBUTYL ESTER;2-Methyl-1-propyl heptanoate;FEMA No. 2200;Heptanoic acid isobutyl ester;iso-Butyl-heptanoate;iso-Butyl n-heptanoate;Fema2200;EINECS 231-940-1;UNII-LJS6KH0B8M;LJS6KH0B8M;BRN 1760201;AI3-33578;1-02-00-00145 (Beilstein Handbook Reference);starbld0009578;SCHEMBL128511;DTXSID8064806;CHEBI:179375;ISOBUTYL HEPTANOATE [FHFI];ISOBUTYL HEPTANOATE [USP-RS];LMFA07010917;AKOS006239992;BS-49039;LS-74406;CS-0455651;FT-0627371;E79265;Q27283032

Chemical Property of Isobutyl heptanoate

Chemical Property:

• Appearance/Colour: colourless liquid with a green odour
• Vapor Pressure: 0.219mmHg at 25°C
• Melting Point: -67.5°C (estimate)
• Refractive Index: 1.3927 (estimate)
• Boiling Point: 208 °C at 760 mmHg
• Flash Point: 82.9 °C
• PSA: 26.30000
• Density: 0.87 g/cm³
• LogP: 3.15600
• XLogP3: 3.9
• 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

ISO-BUTYL-HEPTANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)OCC(C)C
• Description: Isobutyl heptanoate has a characteristic green odor and corresponding taste when freshly prepared. Synthesized by direct esterification of heptanoic acid with isobutyl alcohol or by treating heptanoic acid and isobutyl alcohol in the presence of defatted Chelidonium majus seeds at 20°C for 3 days.

Technology Process of Isobutyl heptanoate

There total 3 articles about Isobutyl heptanoate 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:

2-methyl-propan-1-ol (78-83-1) + oenanthic acid (111-14-8) → isobutyl heptanoate (7779-80-8)

Guidance literature:

With chelidonium seet; at 20 ℃;

Reference yield:

2-methyl-propan-1-ol (78-83-1) + Heptanoic acid chloride (2528-61-2) → isobutyl heptanoate (7779-80-8)

Guidance literature:

With N,N-dimethyl-aniline;

Reference yield:

→ isobutyl heptanoate (7779-80-8)

Guidance literature:

upstream raw materials:

2-methyl-propan-1-ol

oenanthic acid

Heptanoic acid chloride