Hexane-d14

Base Information

• Chemical Name: Hexane-d14
• CAS No.: 21666-38-6
• Molecular Formula: C6D14
• Molecular Weight: 100.066
• Hs Code.: 28459000
• European Community (EC) Number: 680-747-2
• DSSTox Substance ID: DTXSID80176050
• Nikkaji Number: J836.339K
• Wikidata: Q13640581
• Mol file: 21666-38-6.mol

Synonyms:Hexane-d14;21666-38-6;N-HEXANE-D14;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecadeuteriohexane;Tetradecadeuterohexane;n-Hexane-d{14};Hexane-d14, 99 atom % D;DTXSID80176050;VLKZOEOYAKHREP-ZLKPZJALSA-N;Hexane-1,1,1,2,2,3,3,4,4,5,5,6,6,6-d14;MFCD00037562;AKOS015903201;D99424;J-014221;Q13640581

Chemical Property of Hexane-d14

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 132 mm Hg ( 20 °C)
• Melting Point: -95 °C
• Refractive Index: n20/D 1.3718(lit.)
• Boiling Point: 68.536 °C at 760 mmHg
• Flash Point: -23.333 °C
• PSA: 0.00000
• Density: 0.786 g/cm³
• LogP: 2.58660
• Storage Temp.: Flammables area
• Solubility.: 0.0095g/l
• Water Solubility.: Mixes with most organic solvents, chloroform, ether and alcohol. Insoluble in water.
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 100.197424890
• Heavy Atom Count: 6
• Complexity: 12

Purity/Quality:

98% ^*data from raw suppliers

N-Hexane-d14 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn,N
• Hazard Codes: F,Xn,N
• Statements: 11-38-48/20-51/53-62-65-67
• Safety Statements: 9-16-29-33-36/37-61-62

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
• Uses: n-Hexane-d{14} is a deuterium labeled n-hexane which is used as a organic intermediate in chemical research.

Technology Process of Hexane-d14

There total 2 articles about Hexane-d14 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:

tetradecadeuterio-hexane (21666-38-6) + n-hexane cation (110-54-3) → hexane (110-54-3) + tetradecadeuterio-hexane radical cation (21666-38-6)

Guidance literature:

at 58.9 ℃; Thermodynamic data; Equilibrium constant; ΔH⁰, ΔS⁰, ΔG⁰;

DOI:10.1021/ja00408a011

Reference yield:

hexane (110-54-3) + tetradecadeuterio-hexane radical cation (21666-38-6) → tetradecadeuterio-hexane (21666-38-6) + n-hexane cation (110-54-3)

Guidance literature:

at 58.9 ℃; Thermodynamic data; Equilibrium constant; ΔH⁰, ΔS⁰, ΔG⁰;

DOI:10.1021/ja00408a011

Reference yield:

tetradecadeuterio-hexane (21666-38-6) + n-hexane cation (110-54-3) → hexane (110-54-3) + tetradecadeuterio-hexane radical cation (21666-38-6)

Guidance literature:

at 58.9 ℃; Thermodynamic data; Equilibrium constant; ΔH⁰, ΔS⁰, ΔG⁰;

DOI:10.1021/ja00408a011

upstream raw materials:

hexane

n-hexane cation

Downstream raw materials:

hexane

n-hexane cation

Refernces