tert-Butan(ol-d)

tert-Butan(ol-d) - Names and Identifiers

Name	tert-Butan(ol-d)
Synonyms	tert-Butan(ol-d) 1,1-Dimethyl(O-2H)ethanol 2-Methyl-(O-2H)-2-propanol 2-[(2H)Hydroxy]-2-methylpropane 2-Methyl-2-propan(ol-d), tert-Butanol-OD, tert-Butyl alcohol-d
CAS	3972-25-6
EINECS	223-597-1
InChI	InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3/i5D

tert-Butan(ol-d) - Physico-chemical Properties

Molecular Formula	C4H9DO
Molar Mass	75.13
Density	0.786 g/mL at 25 °C
Melting Point	23-26 °C (lit.)
Boling Point	83 °C (lit.)
Flash Point	52°F
Solubility	Acetone, Chloroform (Slightly), Methanol (Slightly)
Vapor Presure	46mmHg at 25°C
Appearance	Solid
Color	Colourless Oil to White
Storage Condition	Flammables area
Explosive Limit	2.3-8.0%(V)
Refractive Index	n20/D 1.3847(lit.)

tert-Butan(ol-d) - Risk and Safety

Risk Codes	R11 - Highly Flammable R20 - Harmful by inhalation R36/37 - Irritating to eyes and respiratory system.
Safety Description	S9 - Keep container in a well-ventilated place. S16 - Keep away from sources of ignition. S46 - If swallowed, seek medical advice immediately and show this container or label.
UN IDs	UN 1120 3/PG 2
WGK Germany	3

tert-Butan(ol-d) - Reference Information

overview

in recent years, the wide application prospect of deuterated drugs has gradually been paid attention to by researchers in various countries, and deuterated drugs are undergoing a revival. People's strong interest in the synthesis of deuterated molecules also stems from their use as tools for studying drug metabolism mechanisms and chemical reaction mechanisms, as well as their applications in functional materials and mass spectrometry. Deuterated tert-butanol is the hydrogen in tert-butanol replaced by deuterium.

preparation

deuterated tert-butanol can be used in organic synthesis, such as preparation of α, α‐dideuterated alcohol compounds. examples of application are as follows: 10mL single-mouth bottle, nitrogen protection, adding 95.1mg(0.50mmol) compound 1d,2.5mL tetrahydrofuran, 187.8mg(2.50mmol) deuterated tert-butanol (t-BuOD),51.7mg(2.25mmol) sodium block, stirring at 0 ℃ for 5min. Raise to room temperature and quench the reaction with 3.0M aqueous hydrochloric acid solution. Add ether and saturated salt water for extraction, organic phase drying, concentration, column chromatography separation, 37.3mg target compound, the yield is 54%.

Last Update：2024-04-10 22:29:15