Citronellyl valerate

Base Information

• Chemical Name: Citronellyl valerate
• CAS No.: 7540-53-6
• Deprecated CAS: 76444-26-3
• Molecular Formula: C₁₅H₂₈O₂
• Molecular Weight: 240.386
• European Community (EC) Number: 231-416-2
• UNII: 43TPH8V20B
• DSSTox Substance ID: DTXSID00864088
• Nikkaji Number: J184.198J
• Wikidata: Q27258668
• Metabolomics Workbench ID: 47698
• Mol file: 7540-53-6.mol

Synonyms:citronellyl pentanoate;citronellyl valerate

Chemical Property of Citronellyl valerate

Chemical Property:

• Vapor Pressure: 0.000554mmHg at 25°C
• Refractive Index: n20/D 1.445(lit.)
• Boiling Point: 311.7 °C at 760 mmHg
• Flash Point: 94.2 °C
• PSA: 26.30000
• Density: 0.879 g/cm³
• LogP: 4.49240
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 240.208930132
• Heavy Atom Count: 17
• Complexity: 227

Purity/Quality:

99% ^*data from raw suppliers

CITRONELLYL VALERATE 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

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCC(=O)OCCC(C)CCC=C(C)C

Technology Process of Citronellyl valerate

There total 2 articles about Citronellyl valerate 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: 99.9%

Citronellol (106-22-9) + valeric acid (109-52-4) → citronellyl valerate (7540-53-6)

Guidance literature:

With Candida antarctica lipase B; at 50 ℃; for 4h; Molecular sieve; Ionic liquid; Green chemistry; Enzymatic reaction;

DOI:10.1039/c2gc36081k

Reference yield:

Citronellol (106-22-9) + valeric acid (109-52-4) → 2,6-dimethyl-7-octene-2-yl pentanoate + citronellyl valerate (7540-53-6)

Guidance literature:

With Iron(III) nitrate nonahydrate; In acetonitrile; at 59.84 ℃; for 3h;

DOI:10.1039/c5cy01538c

upstream raw materials:

Citronellol

valeric acid

Refernces

• 1、 Lozano, Pedro,Bernal, Juana M.,Navarro, Alicia. "A clean enzymatic process for producing flavour esters by direct esterification in switchable ionic liquid/solid phases". . p. 3026 - 3033. Retrieved 2013/01/15.