60126-98-9

Basic information

• Product Name: 2-hexanol-1,1,1-d3
• Synonyms: 2-hexanol-1,1,1-d3
• CAS NO: 60126-98-9
• Molecular Weight: 105.153
• Mol File: 60126-98-9.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: 2-hexanol-1,1,1-d3(CAS DataBase Reference)
• NIST Chemistry Reference: 2-hexanol-1,1,1-d3(60126-98-9)
• EPA Substance Registry System: 2-hexanol-1,1,1-d3(60126-98-9)

Safety Data

• Hazardous Substances Data: 60126-98-9(Hazardous Substances Data)

Upstream product

• 110-62-3 pentanal 
• 41251-37-0 methyl-d3-magnesium iodide 

Downstream Products

• 1039102-46-9 C₁₃H₁₄⁽²⁾H₃F₃O 

Relevant articles and documents

Unimolecular Dissociations of the +. Metastable Ion

The metastable molecular ion of 2-hexanone loses a methyl radical mainly (ca. 80percent) from positions C(4) and C(6), in equal proportions, as indicated by 13C labelling.The necessary skeletal rearrangement of the butyl chain is interpreted in terms of a 1,2-+. shift .The results and the mechanisms concerning the minor eliminations of C2H4, C2H5., C3H5. and C3H6 neutrals are also discussed.

Stereochemical preferences in 4-center Syn-eliminations from gaseous ions

(Chemical Equation Presented) Concerted unimolecular eliminations from ionized sec-alkyl aryl ethers (ROAr+?) display a preference for producing double bonds with trans geometry. This preference can be assessed quantitatively, provided that a regioselective variant can be found. Expulsion of neutral alkenes via .syn-elimination to give ionized ArOH does not exhibit a pronounced preference with regard to the direction of elimination. By contrast, ionized 2-hexyl p-trifluoromethylphenyl ether eliminates neutral ArOH regioselectively, giving ionized 2-hexenes rather than ionized 1-hexene. Vicinally monodeuterated 2-hexyl and 3-hexyl ethers were prepared as pure diastereomers. Metastable ion decompositions of their gaseous radical cations are compared over two different time windows. The regioselectivity for the 2-hexyl ether allows the geometric preference for the double bonds to be estimated based on the difference between the erythro and threo monodeuterated diastereomers (trans/cis = 2.0 for producing ionized 2-hexene from parent ions with the lowest internal energies). The 3-hexyl ethers and ionized 2- and 3-phenoxyoctanes also undergo stereoselective elimination but give experimental values that reflect their lack of regioselectivity. Examination of erythro/threo combinations shows that GC/MS/MS has the ability to quantitate stereochemistry in mixtures containing both positional and stereoisomers.