2-Benzylidenehexanal

Base Information

• Chemical Name: 2-Benzylidenehexanal
• CAS No.: 7492-44-6
• Molecular Formula: C13H16 O
• Molecular Weight: 188.269
• European Community (EC) Number: 231-320-0
• Nikkaji Number: J185.764I,J69.543B
• Metabolomics Workbench ID: 47733
• Mol file: 7492-44-6.mol

Synonyms:2-Benzylidenehexanal;7492-44-6;2-Butyl-3-phenyl-2-propen-1-al;a - butylcinnamaldehyde;(2Z)-2-benzylidenehexanal;a-butylcinnamaldehyde;alpha-Butyl-Cinnamaldehyde;2-(phenylmethylene)-hexanal;(2Z)-2-benzylidene-hexanal;FEMA 2191;2-(Phenylmethylene)hexanal, 9CI;CHEBI:192925;(2Z)-2-(phenylmethylidene)hexanal

Chemical Property of 2-Benzylidenehexanal

Chemical Property:

• Refractive Index: 1.5310 (estimate)
• Boiling Point: 303.6oC at 760 mmHg
• Flash Point: 121.5oC
• PSA: 17.07000
• Density: 0.972g/cm3
• LogP: 3.45910
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 188.120115130
• Heavy Atom Count: 14
• Complexity: 187

Purity/Quality:

99.5% ^*data from raw suppliers

α-Butylcinnamaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=CC1=CC=CC=C1)C=O
• Isomeric SMILES: CCCC/C(=C/C1=CC=CC=C1)/C=O
• Uses: α-Butylcinnamaldehyde is used in biological studies to evaluate the structure-activity relationships for selected fragrance allergens in relation to contact dermatitis.

Technology Process of 2-Benzylidenehexanal

There total 2 articles about 2-Benzylidenehexanal 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: 85.0%

benzaldehyde (100-52-7) + hexanal (66-25-1) → 2-n-butyl-3-phenyl-2-propenal (7492-44-6) + 2-pentyl-5-butyl-6-phenyl-1,3-dioxan-4-ol + 2,6-diheptyl-5-hexyl-1,3-dioxan-4-ol

Guidance literature:

benzaldehyde; hexanal; With sodium methylate; In methanol; at 0 ℃; for 4h;

With water; In methanol; diethyl ether; Product distribution / selectivity;

Reference yield:

benzaldehyde (100-52-7) + hexanal (66-25-1) → 2-n-butyl-3-phenyl-2-propenal (7492-44-6)

Guidance literature:

With tetrabutylammomium bromide; sodium hydroxide; In ethanol; at 0 - 30 ℃;

DOI:10.1016/j.tetlet.2010.01.073

Reference yield: 85.0%

2-n-butyl-3-phenyl-2-propenal (7492-44-6) → 2-n-butyl-3-phenyl-2-propen-1-ol (5665-75-8)

Guidance literature:

With sodium tetrahydroborate; In methanol; for 4h;

DOI:10.1016/j.tetlet.2010.01.073

upstream raw materials:

benzaldehyde

hexanal

Downstream raw materials:

2-n-butyl-3-phenyl-2-propen-1-ol

(±)-2-benzyl-1-hexanol

Refernces

• 1、 Luo, Fan,Wang, Ping,Gong, Yuefa. "Highly enantioselective bioreduction of 2-fluorocinnamyl alcohols mediated by Saccharomyces cerevisiae". supporting information; experimental part. p. 1693 - 1695. Retrieved 2010/04/29.