Citronellyl butyrate

Base Information

• Chemical Name: Citronellyl butyrate
• CAS No.: 141-16-2
• Deprecated CAS: 134982-45-9,76444-24-1
• Molecular Formula: C14H26O2
• Molecular Weight: 226.359
• European Community (EC) Number: 205-463-4
• NSC Number: 46147
• UNII: IY68QPD54V
• DSSTox Substance ID: DTXSID5047405
• Nikkaji Number: J47.247F
• Wikidata: Q27280949
• Metabolomics Workbench ID: 47696
• ChEMBL ID: CHEMBL3185221
• Mol file: 141-16-2.mol

Synonyms:citronellyl butyrate

Chemical Property of Citronellyl butyrate

Chemical Property:

• Vapor Pressure: 0.00161mmHg at 25°C
• Melting Point: -22.4°C (estimate)
• Refractive Index: n20/D 1.445(lit.)
• Boiling Point: 294.565 °C at 760 mmHg
• Flash Point: 92.818 °C
• PSA: 26.30000
• Density: 0.881 g/cm³
• LogP: 4.10230
• Water Solubility.: 1.63mg/L at 20℃
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 226.193280068
• Heavy Atom Count: 16
• Complexity: 215

Purity/Quality:

99.9% ^*data from raw suppliers

Citronellyl butyrate natural (US), ≥85%, FG ^*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: CCCC(=O)OCCC(C)CCC=C(C)C

Technology Process of Citronellyl butyrate

There total 3 articles about Citronellyl butyrate 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) + butyric acid (107-92-6) → 3,7-dimethyl-6-octenyl butyrate (141-16-2,93919-89-2,94133-43-4)

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: 91.4%

Citronellol (106-22-9) + butyryl chloride (141-75-3) → 3,7-dimethyl-6-octenyl butyrate (141-16-2,93919-89-2,94133-43-4)

Guidance literature:

In tetrahydrofuran; for 3h;

Reference yield:

Citronellol (106-22-9) + 2,2,2-trifluoroethylbutyrate (371-27-7) → 3,7-dimethyl-6-octenyl butyrate (141-16-2,93919-89-2,94133-43-4)

Guidance literature:

In 2,2,4-trimethylpentane; at 2 ℃; for 13h; Candida cylindracea lipase;

DOI:10.1016/0957-4166(92)80015-O

upstream raw materials:

Citronellol

2,2,2-trifluoroethylbutyrate

butyric acid

butyryl chloride

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.
• 2、 Parmar,Prasad,Singh,Gupta. "Lipase-catalysed transesterification using 2,2,2-trifluoroethyl butyrate: Effect of temperature on rate of reaction and enantioselectivity". . p. 1395 - 1398. Retrieved 2007/10/02.