Benzene-d6 (reagent grade)

Catalog Number	ACM1076433-2
CAS	1076-43-3
Structure
Synonyms	Benzol
Molecular Weight	84.15
Molecular Formula	C6D6
Purity	99%
Functional Group	Hydrocarbons - Other Aromatic
Isotopic Enrichment	99 atom % D
Packaging	10 g In Stock 50 g In Stock
Shipping Hazards	FLAMMABLE LIQUID
Stability	Stable if stored under recommended conditions (see section 7 of SDS). After three years, the compound should be re-analyzed for chemical purity before use.
Storage Conditions	Store at room temperature
CAS (Unlabeled)	71-43-2

Case Study

Benzene-d6 and Toluene-d8 as Guest Molecules for Investigating Pore Dynamics in Layered Metal Phosphonate Materials

Contreras, Aida R., et al. Magnetic Resonance in Chemistry, 2018, 56(12), 1158-1167.

The research analyzed the pore structure of layered metal (IV) phosphonate materials by examining compound Zr (IV) phosphonate (1) alongside the mobility of deuterated guest molecules benzene-d6 and toluene-d8. The mobility of guest molecules was analyzed through 2H solid-state static NMR spectroscopy and 2H T1 relaxation measurements.
Key Findings
Both guest molecules showed isotropic movement when temperatures remained moderately low. Benzene-d6 displayed two distinct anisotropic motional modes within the micropores: in-plane C6 rotation and composite reorientations involving 120° flips around the C6 axis (perpendicular to the molecular plane) and rotations about the para-C-C axis. These behaviors, consistent with observations in other microporous systems and ZrPhos-Ben0.3 NMR spectra, support a cylindrical micropore model for compound 1 with a diameter of 20-30 Å. The calculated activation energy of 20.1 kJ/mol for benzene-d6 interactions demonstrated that guest-surface binding occurs at a weak level that still enables adsorption.
This work provided critical insights into the pore geometry and host-guest interactions in layered zirconium phosphonates, demonstrating the utility of deuterium NMR in characterizing nanoscale porosity and molecular dynamics in metal-organic frameworks.

Determination of Benzene in Beverages Using Benzene-d6 and Isotope Dilution Headspace GC-MS

Cao, Xu-Liang, et al. Journal of AOAC International, 2007, 90(2), 479-484.

This study employed isotope dilution headspace gas chromatography-mass spectrometry (GC-MS) in selected ion monitoring (SIM) mode to quantify benzene levels in 124 soft drink and beverage samples. Benzene-d6 served as the internal standard for precise measurement. Results revealed that 60% of samples contained undetectable benzene, while 6 products exceeded Canada's maximum acceptable drinking water limit (5 µg/L), and 2 surpassed the WHO guideline (10 µg/L).
Quantitation and Confirmation
Six calibration standards (0.5-50 µg/L benzene) with 4.5 µg/L benzene-d6 were prepared. Benzene eluted at 6.5 min under GC conditions. Linearity (R² >0.999) was confirmed by plotting benzene peak areas normalized to benzene-d6 against concentration.
Confirmation of benzene was based on two criteria: (1) the retention time must be within ±0.01 min of the standard; and (2) the ratio of the m/z 77/78 and 51/78 ions must be within ±20% of the standard ion ratio. Benzene was not considered detected unless all of the above criteria were met. Samples meeting both criteria were quantified via isotope dilution.

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Benzene-d6 (reagent grade) (1076-43-3)

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