3-Heptylacrolein

Base Information

• Chemical Name: 3-Heptylacrolein
• CAS No.: 3913-81-3
• Molecular Formula: C10H18 O
• Molecular Weight: 154.252
• Hs Code.: 29121990
• European Community (EC) Number: 223-474-2,223-472-1
• UNII: E93S23U2BU
• DSSTox Substance ID: DTXSID5047035
• Nikkaji Number: J100.128K,J79.874F
• Wikipedia: 2-Decenal
• Wikidata: Q27277030
• Metabolomics Workbench ID: 3451
• ChEMBL ID: CHEMBL507518
• Mol file: 3913-81-3.mol

Synonyms:2-Decenal,(E)- (8CI); (2E)-2-Decenal; (E)-2-Decenal; 2(E)-Decenal; trans-2-Decen-1-al;trans-2-Decenal

Chemical Property of 3-Heptylacrolein

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Refractive Index: n20/D 1.453(lit.)
• Boiling Point: 78-80 ºC (3 mmHg),230 °C at 760 mmHg
• Flash Point: 96 ºC
• PSA: 17.07000
• Density: 0.841
• LogP: 3.10200
• Storage Temp.: 0-6°C
• Solubility.: Chlorofrom (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly)
• Water Solubility.: INSOLUBLE
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 154.135765193
• Heavy Atom Count: 11
• Complexity: 105

Purity/Quality:

99% ^*data from raw suppliers

trans-2-Decenal (contains trans-2-Decenal Diethyl Acetal)(10% in Ethanol, ca. 0.52mol/L) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,N
• Statements: 41-43-50/53-36
• Safety Statements: 26-36/37-60-61-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aldehydes
• Canonical SMILES: CCCCCCCC=CC=O
• Isomeric SMILES: CCCCCCC/C=C/C=O
• Uses: trans-2-Decenal is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

Technology Process of 3-Heptylacrolein

There total 46 articles about 3-Heptylacrolein 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: 90.0%

N,N-dimethyl-N'-(dec-2-enylidene)-hydrazine → 2-decenal (2497-25-8,3913-81-3,3913-71-1)

Guidance literature:

With hydrogenchloride; In Petroleum ether; at 25 ℃; for 4h;

DOI:10.1080/00397910701569114

Reference yield: 85.0%

N-[(E)-dec-2-enoyl]morpholine (956830-72-1) → (E)-2-decenal (3913-81-3)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at -78 ℃; for 12h;

DOI:10.1021/jo701417z

Reference yield: 85.0%

2-decyn-1-ol (4117-14-0) → (E)-2-decenal (3913-81-3) + (Z)‐dec‐2‐enal (2497-25-8)

Guidance literature:

tris(triphenylphosphine)ruthenium(II) chloride; tris(1-methylethyl)phosphine; In toluene; for 36h; Heating;

DOI:10.1039/c39890000890

upstream raw materials:

3-(N-Methylanilino)-2-propenal

n-heptylmagnesium bromide

(Z)-1,4-dihydroxydec-2-ene

heptanal

Downstream raw materials:

trans-2-decenoic acid

trans,trans-3,5-tridecadien-2-one

acetone

(E)-2-decenol