cis-3-Hexenyl butyrate

Base Information

• Chemical Name: cis-3-Hexenyl butyrate
• CAS No.: 16491-36-4
• Molecular Formula: C10H18O2
• Molecular Weight: 170.252
• European Community (EC) Number: 240-553-7
• UNII: O47B839622
• DSSTox Substance ID: DTXSID6051772
• Nikkaji Number: J118.157B
• RXCUI: 2000996
• Metabolomics Workbench ID: 4238
• Mol file: 16491-36-4.mol

Synonyms:cis-3-hexenyl butyrate

Chemical Property of cis-3-Hexenyl butyrate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.135mmHg at 25°C
• Refractive Index: n20/D 1.431(lit.)
• Boiling Point: 217.1 °C at 760 mmHg
• Flash Point: 79 °C
• PSA: 26.30000
• Density: 0.892 g/cm³
• LogP: 2.68600
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 170.130679813
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

98.00% ^*data from raw suppliers

cis-3-Hexenyl butyrate natural, ≥95%, 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=CCC
• Isomeric SMILES: CCCC(=O)OCC/C=C\CC
• Description: cis-3-Hexenyl butyrate has a green, fruity, somewhat buttery aroma. May be synthesized by esterification of cis-3-hexenol with n-butyric acid under azeotropic conditions.

Technology Process of cis-3-Hexenyl butyrate

There total 3 articles about cis-3-Hexenyl 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:

(Z)-3-Hexen-1-ol (928-96-1) + butanoic acid ethyl ester (105-54-4) → (Z)‐3‐hexenyl butyrate (16491-36-4,53398-84-8)

Guidance literature:

With rape seed lipase; In hexane; at 40 ℃; for 96h; Enzymatic reaction;

Reference yield:

(Z)-3-Hexen-1-ol (928-96-1) + butyric acid (107-92-6) → (Z)‐3‐hexenyl butyrate (16491-36-4,53398-84-8)

Guidance literature:

With lipozym IM (from Mucor miehei); In hexane; at 40 ℃; for 4h; Product distribution; also with Novozym 435 (from Candida antarctica), var. temp., absence of solvent;

DOI:10.1007/s11746-997-0256-0

Reference yield:

→ (Z)‐3‐hexenyl butyrate (16491-36-4,53398-84-8)

Guidance literature:

upstream raw materials:

(Z)-3-Hexen-1-ol

butyric acid

butanoic acid ethyl ester

Refernces

• 1、 Liaquat, Muhammad,Khan, Saeed,Aslam, Sher,Khan, Ayub,Khan, Hakim,Khan, Shah Masaud,Ali, Sardar,Wahab, Said,Bhatti, Haq Nawaz. "Rape seedling lipase catalyzed synthesis of flavor esters through transesterification in hexane". body text. p. 144 - 150. Retrieved 2012/05/19.