Propyl sorbate

Base Information

• Chemical Name: Propyl sorbate
• CAS No.: 10297-72-0
• Molecular Formula: C9H14 O2
• Molecular Weight: 154.209
• Hs Code.: 2916190090
• UNII: 1579567HXI
• DSSTox Substance ID: DTXSID80883111
• Nikkaji Number: J610.304I,J114.257G
• ChEMBL ID: CHEMBL249003
• Mol file: 10297-72-0.mol

Synonyms:Propyl sorbate;Sorbic acid, propyl ester;10297-72-0;Propyl, 2,4-hexadienoate;2,4-Hexadienoic acid, propyl ester;propyl (2E,4E)-hexa-2,4-dienoate;UNII-1579567HXI;1579567HXI;88973-62-0;NSC-32680;2,4-Hexadienoic acid, propyl ester (9CI);CHEMBL249003;SCHEMBL1658474;FEMA NO. 4614;PROPYL 2,4-HEXADIENOATE;(E,E)-Propyl 2,4-hexadienoate;DTXSID80883111;JAVXBQKCKGHZHM-TWTPFVCWSA-N;2,4-Hexadienoic acid propyl ester;Propyl (2E,4E)-2,4-hexadienoate;NSC 32680;Propyl (2E,4E)-2,4-hexadienoate #;LS-145675;2,4-Hexadienoic acid, propyl ester, (E,E)-;Q27251705;2,4-HEXADIENOIC ACID, PROPYL ESTER, (2E,4E)-;633318-53-3

Chemical Property of Propyl sorbate

Chemical Property:

• Vapor Pressure: 0.24mmHg at 25°C
• Boiling Point: 206.2°Cat760mmHg
• Flash Point: 86.4°C
• PSA: 26.30000
• Density: 0.918g/cm³
• LogP: 2.07190
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 154.099379685
• Heavy Atom Count: 11
• Complexity: 157

Purity/Quality:

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCOC(=O)C=CC=CC
• Isomeric SMILES: CCCOC(=O)/C=C/C=C/C

Technology Process of Propyl sorbate

There total 4 articles about Propyl sorbate 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: 94.0%

propan-1-ol (71-23-8) + sorbinyl chloride (2614-88-2) → (2E,4E)-hexa-2,4-dienoic acid n-propyl ester (10297-72-0,88973-62-0)

Guidance literature:

Reference yield: 85.0%

propan-1-ol (71-23-8) + sorbic Acid (110-44-1,91751-55-2) → (2E,4E)-hexa-2,4-dienoic acid n-propyl ester (10297-72-0,88973-62-0)

Guidance literature:

With sulfuric acid; Reflux;

DOI:10.1039/b912963d

Reference yield:

propan-1-ol (71-23-8) + (2E,4E)-ethyl hexa-2,4-dienoate (2396-84-1) → sorbic Acid (110-44-1,91751-55-2) + (2E,4E)-hexa-2,4-dienoic acid n-propyl ester (10297-72-0,88973-62-0)

Guidance literature:

With water; glycerol; choline acetate; at 50 ℃; for 0.5h; Enzymatic reaction;

DOI:10.1039/c0ob01011a

upstream raw materials:

propan-1-ol

sorbic Acid

sorbinyl chloride

(2E,4E)-ethyl hexa-2,4-dienoate

Refernces

• 1、 Bollans, Lee,Bacsa, John,Iggo, Jonathan A.,Morris, Gareth A.,Stachulski, Andrew V.. "The acyl nitroso Diels-Alder (ANDA) reaction of sorbate derivatives: An X-ray and 15N NMR study with an application to amino-acid synthesis". supporting information; experimental part. p. 4531 - 4538. Retrieved 2009/12/25.
• 2、 Le Baut,Sparfel,Clairc,et al.. "Polyenic acids. I. Antifungal and bacteriostatic activities of hexa-2,4 dienoic acid derivatives". . p. 441 - 445. Retrieved 2007/10/02.