1-Nitrododecane

Base Information

• Chemical Name: 1-Nitrododecane
• CAS No.: 16891-99-9
• Molecular Formula: C12H25NO2
• Molecular Weight: 215.336
• Hs Code.: 2904209090
• European Community (EC) Number: 240-929-0
• NSC Number: 76735
• DSSTox Substance ID: DTXSID70168626
• Nikkaji Number: J236.274K
• Wikidata: Q83038244
• Mol file: 16891-99-9.mol

Synonyms:1-Nitrododecane;16891-99-9;Dodecane, 1-nitro-;EINECS 240-929-0;nitrododecane;NSC76735;SCHEMBL1117312;DTXSID70168626;MFCD00047762;NSC 76735;NSC-76735;SY266518;FT-0637454

Chemical Property of 1-Nitrododecane

Chemical Property:

• Vapor Pressure: 0.00495mmHg at 25°C
• Refractive Index: 1.444
• Boiling Point: 285 °C at 760 mmHg
• PKA: 8.65±0.29(Predicted)
• Flash Point: 107 °C
• PSA: 45.82000
• Density: 0.899 g/cm³
• LogP: 4.70720
• XLogP3: 5.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 215.188529040
• Heavy Atom Count: 15
• Complexity: 143

Purity/Quality:

99% ^*data from raw suppliers

1-NITRODODECANE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCC[N+](=O)[O-]

Technology Process of 1-Nitrododecane

There total 8 articles about 1-Nitrododecane 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: 95.0%

n-Dodecylamine (124-22-1) → 1-nitrododecane (16891-99-9)

Guidance literature:

With water; fluorine; In dichloromethane; acetonitrile; at 20 ℃; for 0.5h; Inert atmosphere; Flow reactor;

DOI:10.1002/cssc.201100423

Reference yield: 95.0%

dodecyl azide (13733-78-3) → 1-nitrododecane (16891-99-9)

Guidance literature:

With water; fluorine; In dichloromethane; acetonitrile; at 20 ℃; for 1h; Inert atmosphere; Flow reactor;

DOI:10.1002/cssc.201100423

Reference yield: 90.0%

1-dodecylbromide (143-15-7) → 1-nitrododecane (16891-99-9)

Guidance literature:

With tetradecyl(trihexyl)phosphonium bistriflimide; sodium nitrite; In water; at 90 ℃; for 6h;

DOI:10.1002/chem.200600653

upstream raw materials:

n-Dodecylamine

1-chlorododecane

dodecane

1-Iodododecane

Downstream raw materials:

N,N-didodecylamine

(2S,3S,5R)-2-Hexyl-3-hydroxy-5-triisopropylsilanyloxy-hexadecanoic acid benzyl ester

(2S,3S)-2-Hexyl-3-hydroxy-5-oxo-hexadecanoic acid benzyl ester

(3S,4S)-3-hexyl-4-[(R)-2-hydroxytridecyl]-2-oxetanone

Refernces

• 1、 Ribeiro, Talita A.,Machado-Ferreira, Erik,Guimar?es, Lohaine F.,Cavaleiro, Jéssica,Britto, Alan Messala A.,Redua, Nátaly,de Souza, Lucas Miguel Pereira,Pimentel, André S.,Picciani, Paulo H.S.,Oliveira, Osvaldo N.,Barreto, Cléber Bonfim,Soares, Carlos Augusto G.. "Novel cytotoxic amphiphilic nitro-compounds derived from a synthetic route for paraconic acids". . . Retrieved 2021.
• 2、 Qayed, Wesam S.,Luzzio, Frederick A.. "Chiral Pool/Henry/Enzymatic routes to acetogenin synthons". supporting information. p. 622 - 630. Retrieved 2015/11/09.