38645-14-6

Basic information

• Product Name: 1,3-PROPANE-2,2-D2-DIOL
• Synonyms: 1,3-PROPANE-2,2-D2-DIOL;1,3-Propane--d2-diol
• CAS NO: 38645-14-6
• Molecular Formula: C₃H₈O₂
• Molecular Weight: 78.11
• Mol File: 38645-14-6.mol
• Article Data: 10

Chemical Properties

• Appearance: /
• CAS DataBase Reference: 1,3-PROPANE-2,2-D2-DIOL(CAS DataBase Reference)
• NIST Chemistry Reference: 1,3-PROPANE-2,2-D2-DIOL(38645-14-6)
• EPA Substance Registry System: 1,3-PROPANE-2,2-D2-DIOL(38645-14-6)

Safety Data

• Hazardous Substances Data: 38645-14-6(Hazardous Substances Data)

Usage

Uses

1,3-Propane-2,2-d2-diol (CAS# 38645-14-6) is a useful isotopically labeled research compound.

Upstream product

• 83670-42-2 d₂-malonic acid 
• 36647-07-1 2,2-dideuterio-malonic acid dimethyl ester 
• 105-53-3 diethyl malonate 
• 4303-49-5 diethyl [²H₂]malonate 

Downstream Products

• 91266-27-2 3-(4-nitrophenoxy)-1-(2,2-2H₂)propanediol 
• 871840-58-3 [2,2-⁽²⁾H₂]-3-(benzyloxy)-1-propanol 

Relevant articles and documents

The α-secondary isotope effect in the 1,2C rearrangement of cyclopropylchlorocarbene

The experimental α-secondary kinetic isotope effect for the rearrangement of (2,2-dideuteriocylopropyl)chlorocarbene, 2-d2, to chlorocyclobutenes, 4 and 5, is kH/kD = 1.20 at 21° C. The corresponding value calculated by ab initio electronic structure methods is 1.12. The isotope effect very largely originates in hybridization changes at the migrating carbon atom.

Collisionally Activated Mass Spectra of Ions of Polyhydroxy and Hydroxy Ether Compounds

Collision-induced decomposition/mass-analyzed ion kinetic energy or collisionally activated mass spectra of - ions of polyhydroxy compounds and other alcohols and ethers are reported.The - ion of each compound is produced under OH- negative ion chemical ionization mass spectrometric conditions.Characteristic fragmentations are observed that include production of -, - and - ions.Certain other fragment ions in the collisionally activated mass spectra make it possible to distinguis among structural isomers.In polyhydroxy compounds, fragmentation increases as the number of hydroxyl groups increase, and carbon-carbon bond cleavage becomes favored.

Synthesis of deuterated mevalonolactone isotopomers

A synthetic route was developed for the preparation of deuterated mevalonolactones. Using low-cost deuterated reagents, this route allows for the independent introduction of deuterium labeling into any carbon position or into any combination of positions. Following this approach, the synthesis of [6,6,6-2H3]mevalonolactone, [4,4,6,6,6-2H 5]mevalonolact-one, [5,5-2H2]mevalonolactone, [5,5,6,6,6-2H5]mevalonolact-one, and [2,2,6,6,6- 2H5]mevalonolactone is described.

Cyclobutanone-3,3-d2 and trimethylene-2,2-d2

An efficient five-step synthesis of cyclobutanone-3,3-d2 is reported. This ketone gives direct access through laser flash photolysis to the trimethylene-2,2-d2 diradical. The life-time of trimethylene-2,2-d2 provides an experimental showing that trimethylene and deuterium-labeled trimethylene diradicals decay to form cyclopropanes, rather than propenes.