Propyl hexanoate

Base Information

• Chemical Name: Propyl hexanoate
• CAS No.: 626-77-7
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 29159000
• European Community (EC) Number: 210-963-0
• NSC Number: 53784
• UNII: 30A840S94U
• DSSTox Substance ID: DTXSID3060823
• Nikkaji Number: J44.126K
• Wikipedia: Propyl_hexanoate
• Wikidata: Q3135041
• Metabolomics Workbench ID: 4080
• Mol file: 626-77-7.mol

Synonyms:PROPYL HEXANOATE;626-77-7;Propyl caproate;Caproic acid propyl ester;Hexanoic acid, propyl ester;n-Propyl hexanoate;Hexanoic Acid Propyl Ester;propionyl hexanoate;FEMA No. 2949;n-Propyl n-hexanoate;Propyl hexanoate (natural);UNII-30A840S94U;EINECS 210-963-0;NSC 53784;NSC-53784;30A840S94U;AI3-06014;WE(3:0/6:0);propylhexanoate;caproic acid propyl ester grade;n-propyl hexanoaten;Hexanoic acid propyl;Nat. Propyl Hexanoate;caproyl acid propyl ester;1-PROPYL N-CAPROATE;SCHEMBL125719;DTXSID3060823;CHEBI:87365;FEMA 2949;Propyl hexanoate, >=98%, FG;N-PROPYL HEXANOATE [FHFI];NSC53784;LMFA07010435;MFCD00053803;AKOS008948029;CS-W014332;HY-W013616;Propyl hexanoate, natural, >=95%, FG;FT-0732292;P1940;D92174;Q3135041

Chemical Property of Propyl hexanoate

Chemical Property:

• Appearance/Colour: Colorless to pale yellow liquid with pineapple odor
• Melting Point: -69 °C(lit.)
• Refractive Index: n20/D 1.412(lit.)
• Boiling Point: 188.1 °C at 760 mmHg
• Flash Point: 51.7 °C
• PSA: 26.30000
• Density: 0.876 g/cm³
• LogP: 2.51990
• Storage Temp.: 2-8°C
• 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

Purity/Quality:

99% ^*data from raw suppliers

n-PropylHexanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:
• Hazard Codes: R10:
• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC(=O)OCCC
• Uses: n-Propyl hexanoate is a solvent for polar compounds and a fragrance used to replicate fruit scents and as.

Technology Process of Propyl hexanoate

There total 9 articles about Propyl hexanoate 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: 93.0%

propan-1-ol (71-23-8) + hexanoic acid (142-62-1) → propyl hexanoate (626-77-7)

Guidance literature:

hexanoic acid; With dmap; In tetrahydrofuran; dichloromethane; at 25 ℃; for 0.166667h; Inert atmosphere;

propan-1-ol; In tetrahydrofuran; dichloromethane; at 25 ℃; for 0.25h; Inert atmosphere;

DOI:10.1021/acscombsci.5b00086

Reference yield: 81.0%

3-isopropoxyprop-1-ene (6140-80-3) + Hexanoyl chloride (142-61-0) → propyl hexanoate (626-77-7)

Guidance literature:

With molybdenum(V) chloride; In dichloromethane; at 80 ℃; for 1h;

DOI:10.1039/b100852h

Reference yield: 81.0%

allyl propyl ether (1471-03-0) + Hexanoyl chloride (142-61-0) → propyl hexanoate (626-77-7)

Guidance literature:

With molybdenum(V) chloride; In 1,2-dichloro-ethane; at 80 ℃; for 1h;

DOI:10.1016/S0040-4020(02)00738-X

upstream raw materials:

propan-1-ol

Hexanoyl chloride

hexanoic acid

propyl ester of tetraethyldiamidophosphorus acid

Downstream raw materials:

propan-1-ol

hexanoic acid

n-hexyl caproate

propene

Refernces

• 1、 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.
• 2、 Liaquat, Muhammad. "Optimized synthesis of (Z)-3-hexen-1-yl caproate using germinated rapeseed lipase in organic solvent". scheme or table. p. 59 - 65. Retrieved 2011/07/31.