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Sigma-Aldrich

Octane-d18

98 atom % D

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About This Item

Linear Formula:
CD3(CD2)6CD3
CAS Number:
Molecular Weight:
132.34
EC Number:
MDL number:
UNSPSC Code:
12142201
PubChem Substance ID:
NACRES:
NA.21

isotopic purity

98 atom % D

Quality Level

assay

99% (CP)

form

liquid

expl. lim.

0.34-6.3 % (lit.)

technique(s)

NMR: suitable

refractive index

n20/D 1.394 (lit.)

bp

125-127 °C

mp

-57 °C (lit.)

density

0.815 g/mL at 25 °C (lit.)

mass shift

M+18

SMILES string

[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]

InChI

1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2

InChI key

TVMXDCGIABBOFY-VAZJTQEUSA-N

General description

Octane-d18 is a deuterated NMR solvent. It is useful in NMR-based research and analyses. It can be prepared starting from n-octane. It undergoes H/D (Hydrogen/Deuterium) exchange reaction with mono pinacolboryl complex at 110°C.

Application

Octane-d18 has been used to evaluate the separation factors of the deuterated octane isomers by gas chromatography (GC).

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signalword

Danger

Hazard Classifications

Aquatic Acute 1 - Aquatic Chronic 1 - Asp. Tox. 1 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Central nervous system

Storage Class

3 - Flammable liquids

wgk_germany

WGK 2

flash_point_f

55.4 °F

flash_point_c

13 °C


Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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The Synthesis and Properties of n-Octane-d18 and 2, 2, 4-Trimethylpentane-d181.
Dixon JA and Marr JW.
The Journal of Organic Chemistry, 28(11), 3085-3087 (1963)
Deuterium Tracer Studies and Gas Chromatography-Mass Spectrometry Analysis of Deuterated Products during Fischer-Tropsch Synthesis.
Shi B, et al.
Topics in Catalysis, 57(6-9), 460-469 (2014)
Gregory P Horne et al.
Dalton transactions (Cambridge, England : 2003), 48(30), 11547-11555 (2019-07-12)
We report a 31P NMR investigation into the activated radioprotection mechanism of octylphenyl-N,N-diisobutyl-carbamoylmethyl phosphine oxide (CMPO) and analogues in the presence of a gamma radiation field. CMPO exhibits significantly enhanced radiation resistance in the presence of high nitric acid concentrations
Catalytic, thermal, regioselective functionalization of alkanes and arenes with borane reagents.
Hartwig JF.
ACS Symp. Ser., 136-154 (2004)

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