2-Hexadecenal

Base Information

• Chemical Name: 2-Hexadecenal
• CAS No.: 22644-96-8
• Molecular Formula: C₁₆H₃₀O
• Molecular Weight: 238.414
• UNII: Z79H35Z0RU
• DSSTox Substance ID: DTXSID801015907
• Metabolomics Workbench ID: 3487
• Nikkaji Number: J346.316H,J805.025B
• Wikidata: Q27102466
• Mol file: 22644-96-8.mol

Synonyms:2-(15,15,16,16,16-d5)-hexadecenal;2-(d5)-hexadecenal;2-hexadecenal

Chemical Property of 2-Hexadecenal

Chemical Property:

• Melting Point: 25 °C
• Boiling Point: 332.6±11.0 °C(Predicted)
• PSA: 17.07000
• Density: 0.840±0.06 g/cm3(Predicted)
• LogP: 5.44260
• Storage Temp.: Refrigerator, Under Inert Atmosphere
• Solubility.: Methanol
• XLogP3: 6.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 13
• Exact Mass: 238.229665576
• Heavy Atom Count: 17
• Complexity: 172

Purity/Quality:

97% ^*data from raw suppliers

(E)-2-Hexadecenal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCC=CC=O
• Isomeric SMILES: CCCCCCCCCCCCC/C=C/C=O
• Uses: A new compound in citrus oils. A new compound in citrus oils

Technology Process of 2-Hexadecenal

There total 3 articles about 2-Hexadecenal 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:

Sphingosine-1-phosphate (26993-30-6,26993-39-5) → 2-aminoethyl dihydrogen phosphate (1071-23-4) + (E)-hexadec-2-enal (3163-37-9,51534-41-9,22644-96-8)

Guidance literature:

With pyridoxal 5'-phosphate; human sphingosine-1-phosphate lyase; In water; dimethyl sulfoxide; at 20 ℃; for 22h; pH=8; Reagent/catalyst; Kinetics; Enzymatic reaction;

DOI:10.1016/j.bmcl.2016.02.084

Reference yield:

[(2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate (26993-39-5) → 2-aminoethyl dihydrogen phosphate (1071-23-4) + (E)-hexadec-2-enal (3163-37-9,51534-41-9,22644-96-8)

Guidance literature:

With sphingosine-1-phosphate lyase; Enzymatic reaction;

DOI:10.1016/j.bbrc.2012.06.012

Reference yield:

Sphingosine-1-phosphate (26993-30-6,26993-39-5) → (E)-hexadec-2-enal (3163-37-9,51534-41-9,22644-96-8)

Guidance literature:

With recombinant human Burkholderia pseudomallei S₁PL₂₀₂₁; In aq. buffer; at 37 ℃; for 0.333333h; Kinetics; Enzymatic reaction;

DOI:10.1194/jlr.M071258

upstream raw materials:

[(2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate

Sphingosine-1-phosphate

Downstream raw materials:

1-hexadecylcarboxylic acid

(2S,3R,E)-2-aminooctadec-4-ene-1,3-diol hydrochloride

(Z)-11-hexadecenal

(2R,5S,1'R,2'E)-2-(1'-Benzyloxymethoxy-hexadec-2'-en-1'-yl)-2,5-dihydro-5-isopropyl-3,6-dimethoxy-pyrazine

Refernces

• 1、 Argiriadi, Maria A.,Banach, David,Radziejewska, Elzbieta,Marchie, Susan,Dimauro, Jennifer,Dinges, Jurgen,Dominguez, Eric,Hutchins, Charles,Judge, Russell A.,Queeney, Kara,Wallace, Grier,Harris, Christopher M.. "Creation of a S1P Lyase bacterial surrogate for structure-based drug design". . p. 2293 - 2296. Retrieved 2016/04/20.