6-Heptenal

Base Information

• Chemical Name: 6-Heptenal
• CAS No.: 17206-61-0
• Molecular Formula: C7H12 O
• Molecular Weight: 112.172
• Hs Code.: 2912190090
• DSSTox Substance ID: DTXSID30415269
• Nikkaji Number: J1.107.864H
• Wikidata: Q82224215
• Metabolomics Workbench ID: 3421
• Mol file: 17206-61-0.mol

Synonyms:hept-6-enal;6-heptenal;17206-61-0;Hept6-enal;4-allyl-1-butanal;LMFA06000023;SCHEMBL515237;SODIUMHEXAFLUOROALUMINATE;AMY2455;DTXSID30415269;IOXPXHVBWFDRGS-UHFFFAOYSA-N;AKOS000283831;AT35287;FT-0647463;EN300-315413

Chemical Property of 6-Heptenal

Chemical Property:

• Vapor Pressure: 4.89mmHg at 25°C
• Melting Point: -53.35°C (estimate)
• Refractive Index: 1.417
• Boiling Point: 145.3°C at 760 mmHg
• Flash Point: 30.8°C
• PSA: 17.07000
• Density: 0.821g/cm³
• LogP: 1.93170
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 112.088815002
• Heavy Atom Count: 8
• Complexity: 66.8

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCCCCC=O

Technology Process of 6-Heptenal

There total 6 articles about 6-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:

cycloheptanol (502-41-0) → 8-Oxabicyclo<3.2.1>octane (280-11-5) + hept-6-enal (17206-61-0) + cycloheptyl acetate (18631-70-4) + cycloheptanone (502-42-1)

Guidance literature:

With lead(IV) acetate; copper diacetate; In benzene; at 80 ℃; for 3.5h; further Cu(II) reagents;

DOI:10.1007/BF00953412

Reference yield:

S-Naphthalen-2-yl 6-heptenethioate (155784-71-7) → hept-6-enal (17206-61-0) + 2-Methylcyclohexanone (583-60-8) + cycloheptanone (502-42-1)

Guidance literature:

With cyclohexa-1,4-diene; In benzene; at 65 ℃; for 97h; Yield given. Yields of byproduct given; Irradiation;

DOI:10.1021/jo00088a053

Reference yield:

1,5-Hexadien (592-42-7) + carbon monoxide (201230-82-2) → 1,8-octanedial (638-54-0) + hept-6-enal (17206-61-0) + 5-heptenal (73769-12-7) + 2-methyl-4-hexenal (70030-21-6,519002-37-0) + 2-methyl-3-hexenal + 5-hepten-1-al (62238-34-0)

Guidance literature:

With 2,2′,6,6′-tetrakis(dipyrrolyl phosphoramidite)-1,1′-diphenyl; (acetylacetonato)dicarbonylrhodium (l); hydrogen; In toluene; at 100 ℃; for 2h; under 60804.1 Torr; regioselective reaction; Autoclave; Inert atmosphere;

DOI:10.1016/j.tetlet.2009.07.066

upstream raw materials:

1,5-Hexadien

carbon monoxide

cycloheptanol

S-Naphthalen-2-yl 6-heptenethioate

Downstream raw materials:

Benzoic acid (3S,4S)-2-but-3-enyl-3-isopropyl-5-oxo-4-(2-oxo-oct-7-enyl)-cyclopent-1-enyl ester

ethyl (Z)-2-acetamido-2,8-nonadienoate

Refernces

• 1、 Fujita, Shin-Ichiro,Fujisawa, Shinya,Bhanage, Bhalchandra M.,Ikushima, Yutaka,Arai, Masahiko. "Hydroformylation of 1,5-hexadiene catalyzed by rhodium complexes in supercritical carbon dioxide and in toluene: Effects of fluorinated phosphane ligands and reaction conditions". . p. 2881 - 2887. Retrieved 2007/10/03.
• 2、 Penn, John H.,Liu, Fang. "Generation of Acyl Radicals from 2-Naphthyl Thioesters". . p. 2608 - 2612. Retrieved 2007/10/02.