推荐：丙酮-D6@2024技术文献已更新

别名:氘代丙酮

线性分子式:CD3COCD3

CAS号:666-52-4

分子量:64.12

Beilstein:1702935

EC 号:211-563-9

MDL编号:MFCD00044635

PubChem化学物质编号:24850533

NACRES:NA.21

属性
蒸汽密度
2 (vs air)

质量水平
100

蒸汽压
14.39 psi ( 55 °C)
184 mmHg ( 20 °C)
3.67 psi ( 20 °C)

同位素纯度
99.96 atom % D

检测方案
≥99% (CP)

形式
liquid

expl. lim.
13.2 %

包装
ampule of 0.5, 0.75 mL, 5 g
glass bottle of 25 g

technique(s)
NMR: suitable

杂质
≤0.0500% water
water

折射率
n20/D 1.355 (lit.)

bp
55.5 °C (lit.)

mp
?93.8 °C (lit.)

密度
0.872 g/mL at 25 °C (lit.)

质量偏移
M+6

SMILES string
[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]

InChI
1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3

InChI key
CSCPPACGZOOCGX-WFGJKAKNSA-N

说明
一般描述
Acetone-d6 (CD3COCD3, Hexadeuteroacetone) is the hexadeuterated form of acetone. It is NMR (Nuclear Magnetic Resonance) solvent. It is widely employed in high resolution NMR studies due to its high chemical and isotopic purity. Absorption spectra of CD3COCD3 samples cooled in molecular jet (jet-cooled) have been evaluated in the range of 51000-54000cm-1.[1] Collision of its molecular ions with a perdeuterated surface (C20D41 SAu) was investigated by ion-surface collision spectroscopy.[2] The Infrared and Raman spectra of acetone-d6 have been analyzed.4 It undergoes H-2H exchange reaction with acetone d0 to afford acetone d1 and d5.[3]
Acetone-d6 can be prepared by reacting heavy water with propyne-d4 in the presence of mercury catalyst.[4]
应用
Acetone-d6 has been used as a solvent for the NMR (Nuclear Magnetic Resonance) spectral investigation of (S)-2-(6-((3-((15-carboxypentadecyl)disulfanyl)propoxy)carbonyloxy)benzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid.