4-Heptenal

Base Information

• Chemical Name: 4-Heptenal
• CAS No.: 6728-31-0
• Molecular Formula: C7H12O
• Molecular Weight: 112.172
• Hs Code.: 29121900
• European Community (EC) Number: 213-198-0
• UNII: WLK79PR715
• DSSTox Substance ID: DTXSID801020908
• Nikkaji Number: J125.019A,J298.505E
• Wikidata: Q27292708
• Metabolomics Workbench ID: 3419
• Mol file: 6728-31-0.mol

Synonyms:4-Heptenal;(E)-Hept-4-enal;trans-4-Heptenal;929-22-6;4-Heptenal, (E)-;4-Heptenal, (4E)-;Hept-trans-4-enal;(e)-4-heptenal;(4E)-4-Heptenal;(E)-4-hepten-1-al;UNII-WLK79PR715;WLK79PR715;cis-4-Hepten-1-al;EINECS 213-198-0;4-Heptenal, (4Z)-;(Z) - hept - 4 - enal;(4E)-4-Heptenal #;4-HEPTENAL, TRANS-;SCHEMBL241955;VVGOCOMZRGWHPI-ONEGZZNKSA-N;DTXSID801020908;LMFA06000021;AKOS006228666;cis-4-hepten-1-al FCC, No Antioxidant;Q27292708

Chemical Property of 4-Heptenal

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 3.64mmHg at 25°C
• Melting Point: -53.35°C (estimate)
• Refractive Index: n20/D 1.434
• Boiling Point: 151.6 °C at 760 mmHg
• Flash Point: 35.2 °C
• PSA: 17.07000
• Density: 0.83 g/cm³
• LogP: 1.93170
• Storage Temp.: 0-6°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 112.088815002
• Heavy Atom Count: 8
• Complexity: 74.5

Purity/Quality:

98%,99%, ^*data from raw suppliers

cis-4-Heptenal ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC=CCCC=O
• Isomeric SMILES: CC/C=C/CCC=O
• Description: cis-4-Heptenal has an odor reminiscent of heptaldehyde. It is suggestive of fried fats on dilution. It is used to impart a fried, buttery flavor. It is prepared from Hemiptera insects (trans-form); from pen-ten-l-en-3-ol converted to the corresponding vinyl ether which undergoes a Claisen rearrangement to 4-heptenal (transform).

Technology Process of 4-Heptenal

There total 15 articles about 4-Heptenal 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: 78.0%

(Z)-4-hepten-1-ol (6191-71-5) → (Z)-4-heptenal (6728-31-0)

Guidance literature:

With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; [bis(acetoxy)iodo]benzene; In dichloromethane; at 20 ℃; for 1h;

Reference yield:

(Z)-1-Bromohex-3-ene (5009-31-4) + carbon monoxide (201230-82-2) → (Z)-4-heptenal (6728-31-0)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; at 80 ℃; for 3h; under 49400 Torr;

DOI:10.1021/ja00159a088

Reference yield:

hept-4-ynal (21891-36-1) → (Z)-4-heptenal (6728-31-0)

Guidance literature:

With hydrogen; In ethanol;

upstream raw materials:

7,7-diethoxy-hept-3c-ene

2-hex-3-enyl-4,4,6-trimethyl-[1,3]oxazinane

(Z)-3-Hexen-1-ol

(Z)-1-Bromohex-3-ene

Downstream raw materials:

2E,6Z-nonadienal

1-phenyl-cis-4-hepten-1-ol

(Z)-2-Nitro-non-6-en-3-ol

N-((2R,3R)-2-hydroxy-3-((Z)-pent-2-enyl)-2,3-dihydrobenzofuran-5-yl)-4-methylbenzenesulfonamide

Refernces

• 1、 -. "INFANT FORMULA CONTAINING AN AROMA COMPOSITION FOR USE AS FRAGRANCE". . . Retrieved 2010/06/14.
• 2、 Ryu, Ilhyong,Kusano, Kazuya,Ogawa, Akiya,Kambe, Nobuaki,Sonoda, Noboru. "Free-radical carbonylation. Efficient trapping of carbon monoxide by carbon radicals". . p. 1295 - 1297. Retrieved 2007/10/02.