Hexamethylenediamine

Base Information

• Chemical Name: Hexamethylenediamine
• CAS No.: 124-09-4
• Molecular Formula: C6H16N2
• Molecular Weight: 116.206
• Hs Code.: 2921229000
• European Community (EC) Number: 204-679-6
• ICSC Number: 0659
• NSC Number: 9257
• UN Number: 2280,1783
• UNII: ZRA5J5B2QW
• DSSTox Substance ID: DTXSID5024922
• Nikkaji Number: J10.055B
• Wikipedia: Hexamethylenediamine
• Wikidata: Q424936
• Pharos Ligand ID: FUZQFNWWV9A7
• Metabolomics Workbench ID: 56337
• ChEMBL ID: CHEMBL303004
• Mol file: 124-09-4.mol

Synonyms:1,6-diaminohexamethylene;1,6-diaminohexane;1,6-diaminohexane dihydrochloride;1,6-diaminohexane dihydrochloride, 1-(11)C-labeled;1,6-diaminohexane dihydrofluoride;1,6-diaminohexane monohydrochloride;1,6-hexamethylenediamine;1,6-hexane diamine;1,6-hexanediamine methanesulfonate;1,6-hexylenediamine;hexamethyldiamine;hexamethylenediamine;hexane-1,6-diamine;HMDA cpd

Chemical Property of Hexamethylenediamine

Chemical Property:

• Appearance/Colour: White to cream solid
• Vapor Pressure: 0.0821mmHg at 25°C
• Melting Point: 42-45 °C
• Refractive Index: n20/D 1.439(lit.)
• Boiling Point: 205 °C at 760 mmHg
• PKA: 10.92±0.10(Predicted)
• Flash Point: 81.1 °C
• PSA: 52.04000
• Density: 0.89 g/cm³
• LogP: 1.86480
• Water Solubility.: 490 g/L (20℃)
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 116.131348519
• Heavy Atom Count: 8
• Complexity: 31.5
• Transport DOT Label: Corrosive

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C:Corrosive
• Statements: R21/22:; R34:; R37:
• Safety Statements: S22:; S26:; S36/37/39:; S45:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Amines, Aliphatic
• Canonical SMILES: C(CCCN)CCN
• Inhalation Risk: A harmful contamination of the air can be reached rather quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is corrosive to the eyes, skin and respiratory tract. Corrosive on ingestion. Inhalation may cause lung oedema. The effects may be delayed. Medical observation is indicated.
• Effects of Long Term Exposure: Repeated or prolonged contact with skin may cause dermatitis.

Technology Process of Hexamethylenediamine

There total 119 articles about Hexamethylenediamine 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: 75.6%

hexanedinitrile (111-69-3) → 1,6-Hexanediamine (124-09-4) + 1-amino-5-cyanopentane (2432-74-8)

Guidance literature:

With Rh/Al₂O₃; hydrogen; In ethanol; at 80 ℃; for 6h;

DOI:10.1002/adsc.201000514

Reference yield: 12.0%

hexanedinitrile (111-69-3) → 1,6-Hexanediamine (124-09-4) + 1-amino-5-cyanopentane (2432-74-8) + 2-iminocyclopentanecarbonitrile (2321-76-8)

Guidance literature:

With potassium hydroxide; hydrogen; nickel; at 50 ℃; under 15001.5 Torr; Purification / work up;

Reference yield:

C14H20N6 → 1,6-Hexanediamine (124-09-4) + 2-imidazolecarbaldehyde (10111-08-7)

Guidance literature:

With water-d2; at 50 ℃; for 24h; Temperature;

DOI:10.1021/jacs.9b06917

upstream raw materials:

caprolactam

hexamethylene imine

cyclohexanone-oxime

1,6-hexanediol

Downstream raw materials:

1,6-bis(hydroxybutyramido)hexane

1,1'-hexane-1,6-diyl-bis-pyrrolidin-2-one

6-(pyrrolidine-1-yl)hexan-1-amine

di(pyrrolidine-1)-1,6 hexane

Refernces

Synthesis of Two 2,2′-Bipyridine Containing Macrocycles for the Preparation of Interlocked Architectures

10.1071/CH16710

The study reports on the successful synthesis and characterization of two 28-membered, 2,2'-bipyridine-containing macrocycles in high yield. The first macrocycle was formed through a Williamson ether synthesis, and upon reduction with sodium borohydride, the second macrocycle was produced quantitatively. These macrocycles, which contain a 2,2'-bipyridine unit, are potentially useful components for creating a variety of interlocked architectures, including catenanes, rotaxanes, and molecular machines. The research builds upon previous work by Sauvage, Stoddart, and Feringa, who were awarded the 2016 Nobel Prize in Chemistry for their contributions to the design and synthesis of molecular machines, and it aims to improve upon the yield-limiting macrocyclisation reactions that have historically been a challenge in the field. The study also discusses the use of high-yielding synthetic strategies and the potential for future investigations into the metal-complexation properties of these ligands and their application in forming interlocked structures.

TRANSFORMATIONS OF PYRIDINIUMS DERIVED FROM AMINO-ALCOHOLS AND FROM DIAMINES

10.1016/S0040-4020(01)88894-3

The research focuses on the transformation of pyridiniums derived from amino alcohols and diamines, aiming to explore novel ring closures and the synthesis of various heterocycles. The study demonstrates that pyridiniums formed from amino alcohols can cyclize to ethers or rearrange to aldehydes upon heating, while those derived from diamines can be acylated or converted into ureas or thioureas, leading to the formation of dihydro-thiazoles, thiazines, and oxazoles. Key chemicals utilized in the process include 2,4,6-triphenylpyrylium perchlorate, tetrafluoroborate, and various amino alcohols such as ethanolamine and hydroxypropylamines, as well as diamines like 1,6-diaminohexane. The findings suggest that intramolecular nucleophilic attack is a viable method for synthesizing diverse functional groups, highlighting the versatility of pyridinium salts in organic synthesis.

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