Neryl butyrate

Base Information

• Chemical Name: Neryl butyrate
• CAS No.: 999-40-6
• Molecular Formula: C14H24O2
• Molecular Weight: 224.343
• European Community (EC) Number: 213-660-1
• UNII: 83580OVF8U
• DSSTox Substance ID: DTXSID60883634
• Nikkaji Number: J217.095G
• Wikidata: Q27269405
• Metabolomics Workbench ID: 4271
• Mol file: 999-40-6.mol

Synonyms:Neryl butyrate;999-40-6;Neryl butanoate;Nonyl n-butyrate;[(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate;Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl ester;FEMA No. 2774;Fema2774;Neryl butyrate (natural);Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester;UNII-83580OVF8U;(Z)-3,7-Dimethyl-2,6-octadienyl butyrate;83580OVF8U;EINECS 213-660-1;3,7-Dimethyl-2,6-octadienyl butanoate, cis-;3,7-Dimethyl-2,6-octadienyl butyrate, (Z)-;3,7-Dimethyl-2,6-octadienyl butanoate, (Z)-;WE(8:2(2Z,6E)(3Me,7Me)/4:0);Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, Z)-;Butyric acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-;BUTANOIC ACID, 3,7-DIMETHYL-2,6-OCTADIENYL ESTER, (Z)-;nerylbutyrate;starbld0009582;Neryl butyrate, >=90%;NERYL BUTYRATE [FHFI];SCHEMBL560282;FEMA 2774;Butanoic acid,(2Z)-3,7-dimethyl-2,6-octadien-1-yl ester;DTXSID60883634;CHEBI:171774;ZSBOMYJPSRFZAL-RAXLEYEMSA-N;LMFA07010626;AKOS015839530;AS-56524;(Z)-3,7-dimethylocta-2,6-dienyl butyrate;cis-3,7-Dimethyl-2,6-octadienyl butanoate;(Z)-3,7-Dimethyl-2,6-octadienyl butanoate;D93201;3,7-Dimethyl-2,6-octadienyl ester(Z)-Butyric acid;3,7-Dimethyl-2,6-octadienyl esterZ)-Butanoic acid;3,7-Dimethyl-2,6-octadienyl ester(Z)-Butanoic acid;Butyric acid (Z)-3,7-dimethyl-2,6-octadienyl ester;Q27269405;CIS-3,7-DIMETHYL-2,6-OCTADIEN-1-YL BUTANOATE

Chemical Property of Neryl butyrate

Chemical Property:

• Vapor Pressure: 0.00116mmHg at 25°C
• Refractive Index: 1.46
• Boiling Point: 299.9 °C at 760 mmHg
• Flash Point: 99.4 °C
• PSA: 26.30000
• Density: 0.897 g/cm³
• LogP: 4.02240
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 224.177630004
• Heavy Atom Count: 16
• Complexity: 258

Purity/Quality:

98%min ^*data from raw suppliers

Neryl butyrate ≥90% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC(=O)OCC=C(C)CCC=C(C)C
• Isomeric SMILES: CCCC(=O)OC/C=C(/C)\CCC=C(C)C
• Description: Neryl butyrate has a very sweet, leafy, floral, neroli-like odor and a sweet taste similar to cocoa. May be prepared by azeotropic esterification of nerol with butyric acid or conventionally using butyric anhydride.

Technology Process of Neryl butyrate

There total 2 articles about Neryl 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%

Nerol (106-25-2) + butyric acid (107-92-6) → butyric acid β-neryl ester (999-40-6)

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:

butanoic acid anhydride (106-31-0) + Nerol (106-25-2) → Geranyl butyrate (106-29-6) + butyric acid β-neryl ester (999-40-6)

Guidance literature:

With lipase from hog pancreas; In diethyl ether; at 20 ℃; for 2h; Product distribution; Rate constant;

DOI:10.1016/S0040-4039(00)97757-8

upstream raw materials:

butanoic acid anhydride

Nerol

butyric 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.