(2H18)Octane

Base Information

• Chemical Name: (2H18)Octane
• CAS No.: 17252-77-6
• Molecular Formula: C8D18
• Molecular Weight: 132.088
• Hs Code.: 28459000
• European Community (EC) Number: 241-285-3
• DSSTox Substance ID: DTXSID40169342
• Nikkaji Number: J318.187A
• Wikidata: Q13640583
• Mol file: 17252-77-6.mol

Synonyms:Octane-d18;17252-77-6;(2H18)Octane;N-OCTANE-D18;Octane-d18-;EINECS 241-285-3;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane;Octane-d18, 98 atom % D;DTXSID40169342;C8D18;CS-CE-00831;C8-D18;MFCD00037626;AKOS015903876;D98929;J-010830;Q13640583

Chemical Property of (2H18)Octane

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 14.2mmHg at 25°C
• Melting Point: -57°C
• Refractive Index: n20/D 1.394(lit.)
• Boiling Point: 126°C
• Flash Point: 15.6°C
• PSA: 0.00000
• Density: 0.711g/cm³
• LogP: 3.36680
• Storage Temp.: Flammables area
• Solubility.: 0.0007g/l
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 132.253832001
• Heavy Atom Count: 8
• Complexity: 25

Purity/Quality:

98%,99%, ^*data from raw suppliers

N-Octane-d18 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,Xn,N
• Statements: 11-67-65-50/53-38
• Safety Statements: 9-16-29-33-62-61-60

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
• Uses: Octane-d18 has been used to evaluate the separation factors of the deuterated octane isomers by gas chromatography (GC).

Technology Process of (2H18)Octane

There total 6 articles about (2H18)Octane 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: 75.0%

nonanoic acid (112-05-0) → (2H18)octane (17252-77-6) + [D17]nonanoic acid (134646-27-8)

Guidance literature:

With [D]-sodium hydroxide; 10% Pt/activated carbon; water-d2; at 220 ℃; for 144h; under 17251.7 Torr; Inert atmosphere; Autoclave;

DOI:10.1002/jlcr.3088

Reference yield:

(2H18)octane (17252-77-6) + cyclooctane cation → Cyclooctan (292-64-8) + n-deuterio-octane-d18 cation (17252-77-6)

Guidance literature:

at 61.9 ℃; Rate constant; Equilibrium constant; Thermodynamic data; Irradiation; enthalpy and entropy of ionization;

DOI:10.1021/j100215a030

Reference yield:

(2H18)octane (17252-77-6) + octane radical cation (111-65-9) → octane (111-65-9) + n-deuterio-octane-d18 cation (17252-77-6)

Guidance literature:

at 20.9 ℃; Thermodynamic data; Equilibrium constant; ΔH⁰, ΔS⁰, ΔG⁰;

DOI:10.1021/ja00408a011

upstream raw materials:

octane

Cyclooctan

nonanoic acid

octane radical cation

Downstream raw materials:

octane

Cyclooctan

octane radical cation

Refernces

• 1、 Darwish, Tamim A.,Luks, Emily,Moraes, Greta,Yepuri, Nageshwar R.,Holden, Peter J.,Jamesa, Michael. "Synthesis of deuterated [D32]oleic acid and its phospholipid derivative [D64]dioleoylsn- glycero-3-phosphocholine". . p. 520 - 529. Retrieved 2014/03/21.
• 2、 Meot-Ner (Mautner), M.,Sieck, L.W.,Ausloos, P.. "Ionization of Normal Alkanes: Enthalpy, Entropy, Structural, and Isotope Effects". . p. 5342 - 5348. Retrieved 2007/10/02.