Methanol-d(Isotopic)

Catalog Number	ACM1455136-5
CAS	1455-13-6
Structure
Synonyms	Methanol (CH3OD) Methanol-O-d Methanol-d Methanol-hydroxy-d Methyl alcohol-d Methyl deuteroxide O-Deuteromethanol methan(~2~H)ol
Molecular Weight	33.05
Boiling Point	64.7°
Melting Point	-98°
Flash Point	11°(54°F)
Purity	99.5+%
Appearance	Liquid
Storage	Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Chemical Formula	CH3OD
Hazards	Highly flammable liquid and vapour. Toxic if swallowed. Toxic in contact with skin. Toxic if inhaled. Causes damage to organs.
MDL Number	MFCD00044213
Notes	. Ship from: DE Storage sensitivity: Ambient temperatures. TSCA reach: yes
Size	25g

Case Study

Fourier Transform Spectrum of OD-Bending Band of CH3OD

Lees, R. M., et al. Canadian Journal of Physics, 2013, 91(11), 949-956.

This study examined the Fourier transform infrared spectrum of the OD-bending band of CH₃OD. This hybrid band, predominantly of parallel a-type character with a minor perpendicular b-type contribution, is consistent with the molecular geometry, as the O-D permanent dipole is nearly perpendicular to the molecular a-axis.
A prominent feature is the well-resolved K-structure in the central Q-branch region, exhibiting a clear progression of Q-sub-branches shifting to higher wavenumbers with increasing K, facilitating assignment. Sub-bands have been assigned in the ground torsional state (v_t = 0) from K = 0 to 13 for both A and E torsional species, along with some sub-bands in the excited torsional states (v_t = 1, 2). Upper-state term values, derived from sub-band wavenumbers and known ground-state energies, were fitted to J(J + 1) power series to determine the OD-bending torsion-K-rotation energy structure.
Substate origins from these expansions were then fitted to a Fourier model, accurately reproducing the torsional energy curves. The torsional (E - A) splitting for the K = 0, v_t = 0 levels was found to be 2.4557 cm^-1, 5.6% smaller than in the ground state. Assuming other parameters remain relatively constant, this decrease corresponds to a 9.9 cm^-1 increase in the torsional barrier height (V₃) to approximately 376.2 cm^-1 for the OD bend. The Fourier model also yields a wavenumber of 863.246 cm^-1 for the v_t = 0 origin of the OD-bending band.

Methanol-D (CH3OD) for Gas-Phase H/D Exchange Study

Polfer, Nick C., et al. Journal of the American Society for Mass Spectrometry, 2007, 18, 512-516.

Hydrogen/deuterium exchange (HDX) is a widely used mass spectrometry technique for biomolecular structural analysis. Here, gas-phase deuteration of [Trp + K]⁺ with CH₃OD revealed, via infrared spectroscopy, the formation of approximately 20% kinetically stable zwitterionic (ZW) conformers, identified by the antisymmetric CO stretch of the deprotonated carboxylate (υ(CO₂^-)) at 1680 cm^-1.
The predominant deuterated [Trp + K]⁺ species adopted a charge-solvated (CS) conformation, with deuterium exchange observed at both acidic and amino groups, indicating H/D scrambling. While both ND₃ and CH₃OD HDX produced mixtures of deuterated CS structures, only CH₃OD yielded kinetically stable ZW conformers. These findings highlight the potential of HDX to induce structural changes in analytes, emphasizing the need for caution when interpreting structural information from HDX studies.
Moreover, these results suggest that solution-phase structures can be generated in the gas phase through interactions with polar solvent molecules, enabling controlled gas-phase experiments on solution-phase structures. Selectively dissociating the CS conformer via IR-MPD (e.g., at 1750 cm^-1) to enrich the unfavored ZW conformer for further gas-phase study.

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Methanol-d(Isotopic) (1455-13-6)

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