Heptanal

Base Information

• Chemical Name: Heptanal
• CAS No.: 111-71-7
• Molecular Formula: C7H14O
• Molecular Weight: 114.188
• Hs Code.: 2912190090
• European Community (EC) Number: 203-898-4,802-755-9
• NSC Number: 2190
• UN Number: 3056
• UNII: 92N104S3HF
• DSSTox Substance ID: DTXSID0021597
• Nikkaji Number: J5.520D
• Wikipedia: Heptanal
• Wikidata: Q425827
• Metabolomics Workbench ID: 3400
• ChEMBL ID: CHEMBL18104
• Mol file: 111-71-7.mol

Synonyms:heptanal

Chemical Property of Heptanal

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 3.85mmHg at 25°C
• Melting Point: -43 °C(lit.)
• Refractive Index: 1.4125
• Boiling Point: 150.4 °C at 760 mmHg
• Flash Point: 35 °C
• PSA: 17.07000
• Density: 0.807 g/cm³
• LogP: 2.15570
• Water Solubility.: insoluble
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 114.104465066
• Heavy Atom Count: 8
• Complexity: 50.3
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi, N
• Hazard Codes: Xi:Irritant
• Statements: R10:; R38:
• Safety Statements: S16:; S37:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Aldehydes
• Canonical SMILES: CCCCCCC=O
• General Description: Heptanal, also known as 1-Heptaldehyde or Enanthal, is a seven-carbon aldehyde that participates in aldol condensation reactions, such as with acetaldehyde, to form higher molecular weight aldehydes like 2-nonenal. The reaction is catalyzed by hydrotalcite-derived materials, with optimal performance observed under specific conditions (e.g., 373 K temperature and a 2:1 acetaldehyde/heptanal molar ratio). The catalytic activity is influenced by the nature of the active sites (Lewis or Br?nsted basicity) and reaction parameters, highlighting its role as a key intermediate in synthetic organic chemistry.

Technology Process of Heptanal

There total 412 articles about Heptanal 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: 45.0%

2-Hept-(E)-ylidene-tetrahydro-pyran (112723-40-7) → 3,4,5,6-tetrahydro-2H-pyran-2-one (542-28-9,26354-94-9) + heptanal (111-71-7)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane; at 25 ℃; for 2h;

DOI:10.1246/cl.1987.1175

Reference yield:

methanol (67-56-1) + oct-1-ene (111-66-0,25068-25-1) → heptanal (111-71-7) + 1,1-dimethoxyheptane (10032-05-0)

Guidance literature:

With ozone; thiourea; Yield given. Multistep reaction; 1) -10-(-15) deg C, 65 min, CH₃OH; 2) 0 deg C, 55 min;

DOI:10.1016/0040-4020(82)80187-7

Reference yield:

1-hexene (592-41-6,25067-06-5) + carbon monoxide (201230-82-2) → heptanal (111-71-7) + 1,1-dimethoxyheptane (10032-05-0) + 2-methylhexanal (925-54-2) + 2-ethylpentanal (22092-54-2) + 2-methylhexan-1-ol (624-22-6) + n-heptan1ol (111-70-6)

Guidance literature:

With tributylphosphine; hydrogen; cobalt(II) acetate; In methanol; at 80 ℃; for 18h; under 60800 Torr; Product distribution; Irradiation; other hexene isomers, influence of phosphine concentration, temperature, reaction time, CO partial pressure, other catalyst: HCo(CO)2(PBu₃)2; thermal reaction with catalyst HCo(CO)3PBu₃;

DOI:10.1246/bcsj.64.3017

upstream raw materials:

1,2-epoxyheptane

1-benzothiazol-2-yl-heptan-1-ol

1-Iodoheptane

N-isobutyl-ricinolamide

Downstream raw materials:

2-methylheptanal

hexyl-methyl-ketone

heptanenitrile

3ξ-[2]furyl-2-pentyl-acrylaldehyde

Refernces

The aldol condensation of acetaldehyde and heptanal on hydrotalcite-type catalysts

10.1016/S0021-9517(03)00192-1

The research presented in the "Journal of Catalysis" focused on the aldol condensation of acetaldehyde and heptanal using hydrotalcite-type catalysts to produce 2-nonenal, a higher molecular weight aldehyde. The study explored the effects of various reaction parameters, including temperature, acetaldehyde to heptanal molar ratio, and the nature of the solvent (hexane, toluene, ethanol). The catalysts tested were MgO with strong Lewis basic sites, Mg(Al)O mixed oxides derived from hydrotalcite precursors with acid–base pairs of the Lewis type, and rehydrated Mg(Al)O mixed oxides with Br?nsted basic sites. The optimal reaction conditions were determined to be a temperature of 373 K, an acetaldehyde/heptanal molar ratio of 2/1, and an ethanol/reactants molar ratio of 5/1. The experiments involved the synthesis of Mg–Al hydrotalcite followed by its calcination at various temperatures to produce Mg(Al)O mixed oxides. The rehydrated form of these calcined materials was also tested. Characterization of the catalysts was performed using chemical analysis, XRD, BET specific surface area measurements, and basicity was studied by CO2 adsorption followed by calorimetry and gravimetry. The acidity was estimated from temperature-programmed desorption of NH3 (NH3-TPD). Catalytic tests were carried out in a stainless-steel autoclave, and the reaction products were analyzed by gas chromatography and mass spectrometry. The results provided insights into the influence of catalyst properties on the selectivity and conversion of reactants.