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Merck
CN

392898

2-Propanol-1,1,1,3,3,3-d6

99 atom % D

Synonym(s):

Isopropanol-1,1,1,3,3,3-d6, Isopropyl-1,1,1,3,3,3-d6 alcohol

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About This Item

Linear Formula:
(CD3)2CHOH
CAS Number:
3976-29-2
Molecular Weight:
66.13
UNSPSC Code:
12142201
NACRES:
NA.21
PubChem Substance ID:
24864492
MDL number:
MFCD00144521
Beilstein/REAXYS Number:
1699397
Isotopic purity:
99 atom % D
Assay:
99% (CP)
Mass shift:
M+6
Form:
liquid

Key Documents

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InChI

1S/C3H8O/c1-3(2)4/h3-4H,1-2H3/i1D3,2D3

SMILES string

[2H]C([2H])([2H])C(O)C([2H])([2H])[2H]

InChI key

KFZMGEQAYNKOFK-WFGJKAKNSA-N

isotopic purity

99 atom % D

assay

99% (CP)

form

liquid

technique(s)

NMR: suitable

refractive index

n20/D 1.374 (lit.)

bp

82 °C (lit.)

mp

-90 °C (lit.)

density

0.86 g/mL at 25 °C

mass shift

M+6

Quality Level

200

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Application

2-Propanol-1,1,1,3,3,3-d6 may be used in the synthesis of isotopomers of isopropylformate.

General description

2-Propanol-1,1,1,3,3,3-d6 is 2-propanol with the hydrogen atoms on the –CH3 groups replaced by deuterium. It has been reported to be synthesized by the reduction of per-deuterioacetone. Studies show that it exists in anti and gauche conformation.

Other Notes

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pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Danger

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 2 - STOT SE 3

target_organs

Central nervous system

Storage Class

3 - Flammable liquids

wgk

WGK 1

flash_point_f

60.8 °F - closed cup

flash_point_c

16 °C - closed cup

Regulatory Information

美国出口管控产品
危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
MBBF0796
MBBC0003V
EB2742
EW0251
06530DZ

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Vibrational and rotational spectra, conformations and ab initio calculations of thiocyanatoethene.
Beukes JA, et al.
Journal of Raman Spectroscopy, 26(8-9), 799-812 (1995)
Mass spectrometry in structural and stereochemical problems. CLXXXVIII. Electron impact induced behavior of branched ketones and esters, with special emphasis on hydrogen rearrangements.
Eadon G and Djerassi C.
Journal of the American Chemical Society, 92(10), 3084-3089 (1970)
Conformational analysis and vibrational spectra of isopropyl formate and some deuterated isotopomers.
Rosas RL, et al.
Journal of Raman Spectroscopy, 24(3), 143-165 (1993)

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