2-Propanone-1-d (9CI) supplier

Name
acetone
EINECS
CAS No. 4468-52-4
Article Data12
CAS DataBase
Density 0.786 g/cm³
Solubility
Melting Point
Formula C₃H₅DO
Boiling Point 46.5 °C at 760 mmHg
Molecular Weight 59.0721
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Acetone-d(6CI,7CI,8CI);Monodeuterioacetone;
PSA 17.07000
LogP 0.59530

Synthetic route

: 24300-67-2
5,5-dideuterio-hexan-2-one

A: 1184-59-4
propene-2-d1

B: 4468-52-4
acetone-d1

C: 67-64-1
acetone

Conditions

Conditions	Yield
at 27℃; under 7 Torr; in der Dampfphase durch gefiltertes Licht (lambda: 313nm).Photolysis;
at 27℃; under 7 Torr; in der Dampfphase durch ungefiltertes Licht einer Quecksilber-Mitteldruck-Lampe.Photolysis;

...Expand

: 67-64-1
acetone

A: 19214-95-0
(2-2H)propan-2-(2H)ol

B: 4468-52-4
acetone-d1

C: 31590-78-0
acetone-d2

D: 7379-29-5
acetone-d3

Conditions

Conditions	Yield
With deuterium; palladium on activated charcoal at -0.1 - 149.9℃; Product distribution; various catalysts, other ketones;

...Expand

: 4468-52-4
acetone-d1

: 4789-21-3
ketene-d2

Conditions

Conditions	Yield
With nickel-chromium-iron

: 4468-52-4
acetone-d1

: 67-64-1
acetone

: 60032-17-9
deuterioketene

Conditions

Conditions	Yield
With nickel-chromium-iron Pyrolysis;

2-Propanone-1-d (9CI) Specification

The 2-Propanone-1-d (9CI), with the CAS registry number of 4468-52-4, is also known as Monodeuterioacetone. This chemical's molecular formula is C₃H₅DO and molecular weight is 59.0853. What's more, its IUPAC name is 1-Deuteriopropan-2-one.

Physical properties about 2-Propanone-1-d (9CI) are: (1)ACD/LogP: -0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.16; (4)ACD/LogD (pH 7.4): -0.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.56; (8)ACD/KOC (pH 7.4): 19.56; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.345; (14)Molar Refractivity: 15.97 cm³; (15)Molar Volume: 75.1 cm³; (16)Surface Tension: 18.8 dyne/cm; (17)Density: 0.786 g/cm³; (18)Enthalpy of Vaporization: 29.1 kJ/mol; (19)Boiling Point: 46.5 °C at 760 mmHg; (20)Vapour Pressure: 348 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]CC(=O)C
(2) InChI: InChI=1/C3H6O/c1-3(2)4/h1-2H3/i1D
(3) InChIKey: CSCPPACGZOOCGX-MICDWDOJEG

Product Name

acetone

Synthetic route

2-Propanone-1-d (9CI) Specification

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