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151971

Octane-d18

98 atom % D

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About This Item

Linear Formula:
CD3(CD2)6CD3
CAS Number:
17252-77-6
Molecular Weight:
132.34
EC Number:
241-285-3
MDL number:
MFCD00037626
UNSPSC Code:
12142201
PubChem Substance ID:
24849186
NACRES:
NA.21

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isotopic purity

98 atom % D

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

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This Item
490482303003441406
Octane-d18 98 atom % D

Sigma-Aldrich

151971

Octane-d18

Pentane-d12 98 atom % D

Sigma-Aldrich

490482

Pentane-d12

Hexane-d14 99 atom % D

Sigma-Aldrich

303003

Hexane-d14

Tetrahydrofuran-d8 ≥99.5 atom % D

Sigma-Aldrich

441406

Tetrahydrofuran-d8

mass shift

M+18

mass shift

M+12

mass shift

M+14

mass shift

M+8

technique(s)

NMR: suitable

technique(s)

NMR: suitable

technique(s)

NMR: suitable

technique(s)

NMR: suitable

assay

99% (CP)

assay

99% (CP)

assay

99% (CP)

assay

≥99% (CP)

isotopic purity

98 atom % D

isotopic purity

98 atom % D

isotopic purity

99 atom % D

isotopic purity

≥99.5 atom % D

Quality Level

200

Quality Level

200

Quality Level

200

Quality Level

200

form

liquid

form

liquid

form

liquid

form

liquid

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.[1] It undergoes H/D (Hydrogen/Deuterium) exchange reaction with mono pinacolboryl complex at 110°C.[2]

Application

Octane-d18 has been used to evaluate the separation factors of the deuterated octane isomers by gas chromatography (GC).[3]

Other Notes

Check out ChemisTwin®, our brand new online portal for identity confirmation and quantification of NMR spectra. Learn more or reach out to us for a free trial.

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 - closed cup

flash_point_c

13 °C - closed cup

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Certificates of Analysis (COA)

Lot/Batch Number
MBBD5208
MBBB9764V
MBBB0439V
TA1778V
OOS-TA1778V

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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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