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303003

Sigma-Aldrich

Hexane-d14

99 atom % D

Synonym(s):

Tetradecadeuterohexane

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About This Item

Linear Formula:
CD3(CD2)4CD3
CAS Number:
21666-38-6
Molecular Weight:
100.26
Beilstein:
1841418
MDL number:
MFCD00037562
UNSPSC Code:
12142201
PubChem Substance ID:
24858287
NACRES:
NA.21

vapor density

3 (vs air)

Quality Level

200

vapor pressure

132 mmHg ( 20 °C)

isotopic purity

99 atom % D

Assay

99% (CP)

form

liquid

expl. lim.

7.7 %

technique(s)

NMR: suitable

impurities

≤0.5% water
water

refractive index

n20/D 1.3718 (lit.)

bp

69 °C

mp

-95 °C (lit.)

density

0.767 g/mL at 25 °C (lit.)

mass shift

M+14

SMILES string

[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]

InChI

1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2

InChI key

VLKZOEOYAKHREP-ZLKPZJALSA-N

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General description

Hexane-d14 is a deuterated NMR solvent that is useful in NMR-based research and analyses.

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Signal Word

Danger

Hazard Classifications

Aquatic Chronic 2 - Asp. Tox. 1 - Flam. Liq. 2 - Repr. 2 - Skin Irrit. 2 - STOT RE 2 Inhalation - STOT SE 3

Target Organs

Central nervous system, Nervous system

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

10.4 °F - closed cup

Flash Point(C)

-12 °C - closed cup

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Certificates of Analysis (COA)

Lot/Batch Number
MBBD6830
MBBD3521
MBBD2719
MBBC8673
MBBC8241

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A G Stepanov et al.
The European physical journal. E, Soft matter, 12(1), 57-61 (2004-03-10)
The translational and rotational dynamics of n-hexane adsorbed in ZSM-5 and 5A zeolites has been studied by neutron scattering and deuterium solid-state NMR, at various temperatures. The dynamics of n-hexane is quite different in the two zeolites. In the ZSM-5
Oluwasola Lawal et al.
Metabolomics : Official journal of the Metabolomic Society, 14(5), 66-66 (2018-05-05)
Infections such as ventilator-associated pneumonia (VAP) can be caused by one or more pathogens. Current methods for identifying these pathogenic microbes often require invasive sampling, and can be time consuming, due to the requirement for prolonged cultural enrichment along with
Vibration spectra and rotational isomerism of chain molecules. II. Butane, pentane, hexane, pentane-d12, and hexane-d14.
Harada I, et al.
Bulletin of the Chemical Society of Japan, 50(1), 102-110 (1977)
Pouline M P van Oort et al.
BMC pulmonary medicine, 17(1), 1-1 (2017-01-05)
The diagnosis of ventilator-associated pneumonia (VAP) remains time-consuming and costly, the clinical tools lack specificity and a bedside test to exclude infection in suspected patients is unavailable. Breath contains hundreds to thousands of volatile organic compounds (VOCs) that result from

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