Name: 3-Pentanone
SKU: 96-22-0

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Organic Chemicals (8)
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Basic Information

Molecular Structure:
CAS No.:	96-22-0
Name:	3-Pentanone
Article Data:	540

Formula:	C₅H₁₀O
Molecular Weight:	86.1338
Synonyms:	DEK;Diethyl ketone;Dimethylacetone;Ethyl ketone;Metacetone;Methacetone;NSC8653;Propione;ZED 2EK;
EINECS:	202-490-3
Density:	0.796 g/cm³
Melting Point:	-40 °C
Boiling Point:	101 °C at 760 mmHg
Flash Point:	12.8 °C
Solubility:	50 g/L (20 °C) in water
Appearance:	colourless liquid
Hazard Symbols:	F, Xi
Risk Codes:	11-37-66-67
Safety:	9-16-25-33
Transport Information:	UN 1156 3/PG 2
PSA:	17.07000
LogP:	1.37550

Synthetic route

: 584-02-1
2-pentanol

: 96-22-0
pentan-3-one

Conditions

Conditions	Yield
With cerium(III) sulfate; barium bromate In water; acetonitrile for 3.3h; Heating;	100%
With calcium hypochlorite In water; acetic acid; acetonitrile at 0℃; for 1h;	97%
With calcium hypochlorite In acetic acid; acetonitrile at 0℃; for 1h; Product distribution; Comparing of Ca(OCl)2 and NaOCl oxidations;	97%

: 616-25-1
1-Penten-3-ol

: 96-22-0
pentan-3-one

Conditions

Conditions	Yield
With potassium tert-butylate; trimethyl-4,6,9 hexaza-1,3,4,6,7,9 phospha-5 tricyclo<3.3.1.13,7>decane; dichloro(benzene)ruthenium(II) dimer In tetrahydrofuran at 75℃; for 1.5h; Product distribution; Further Variations:; Catalysts; Solvents;	100%
With [Os(η(5)-C5,κ-N-Cp(N))(CH3CN)2]PF6 In tetrahydrofuran-d8 at 60℃; for 1.53333h; Inert atmosphere;	100%
With potassium tert-butylate; [RuCl2(η6-p-cymene){κ1-(P)-PPh(OCH2CH2NMe3)2}][SbF6]2 In water at 75℃; for 0.0833333h; Product distribution; Further Variations:; Solvents; Catalysts; Temperatures;	99%

: 637-27-4
phenyl propionate

A: 74-85-1
ethene

B: 96-22-0
pentan-3-one

C: 108-95-2
phenol

Conditions

Conditions	Yield
With bis(1,5-cyclooctadiene)nickel (0); triphenylphosphine at 54℃; for 20h; Product distribution; Rate constant; Thermodynamic data; other solvents, reagents, reagents ratio, time, temperature; activation energy, ΔH<>, ΔS<>;	A 100% B n/a C 100%

...Expand

: 15218-76-5
diethyl(2,2'-bipyridyl)nickel(II)

: 79-03-8
propionyl chloride

A: 79268-77-2
NiC2H5(Cl)((C5H4N)2)

B: 96-22-0
pentan-3-one

Conditions

Conditions	Yield
In tetrahydrofuran EtCOCl added to toluene soln. of Ni complex; pptd. by addn. of hexane; GLC anal.;	A 68% B 96%

...Expand

: 6543-17-5
2,2-diethyl-1,3-dioxane

: 506-96-7
Acetyl bromide

A: 592-33-6
3-bromopropyl acetate

B: 96-22-0
pentan-3-one

Conditions

Conditions	Yield
In benzene at 40℃; for 72h;	A 75% B 90%

...Expand

: 63882-90-6
3,3-bis-ethylsulfanyl-pentane

: 96-22-0
pentan-3-one

Conditions

Conditions	Yield
With dimethyl sulfoxide at 140℃; for 4h; further dithioacetals;	90%

: 16795-73-6
3-pentanone N,N-dimethylhydrazone

: 96-22-0
pentan-3-one

Conditions

Conditions	Yield
With cerium(III) chloride; silica gel for 0.0833333h; Microwave irradiation;	90%
With dihydrogen peroxide; methyltrioxorhenium(VII) In acetic acid; acetonitrile at 0 - 20℃; Product distribution; oxidative cleavage;	85%

: 6931-71-1
3,4-diethyl-hexane-3,4-diol

: 96-22-0
pentan-3-one

Conditions

Conditions	Yield
With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In trifluoroacetic acid at 30℃; for 0.1h;	90%

: 15218-76-5
diethyl(2,2'-bipyridyl)nickel(II)

A: 14917-14-7
Ni(CO)2(2,2'-bipyridine)

B: 4437-51-8
3,4-hexanedione

C: 74-85-1
ethene

D: 123-38-6
propionaldehyde

E: 96-22-0
pentan-3-one

Conditions

Conditions	Yield
With carbon monoxide In tetrahydrofuran THF, room temp., 0.1 h;	A 50% B 0% C 0% D 0% E 90%

...Expand

: C18H26O2

A: 96-22-0
pentan-3-one

B: 6-(tert-butyl)-2H-chromene

Conditions

Conditions	Yield
With 2,3-diazabicyclo[2.2.1]heptane bis-trifluoroacetic acid In ethanol at 140℃; for 12h; Sealed tube;	A n/a B 90%

Raw Materials

925-90-6

693-02-7

71-43-2

109-99-9

107-92-6

56-81-5

554-12-1

78-09-1

Downstream Products

1120-87-2

372-47-4

626-55-1

67-64-1

372-48-5

626-60-8

554-12-1

626-97-1

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

OSHA PEL: TWA 200 ppm
ACGIH TLV: TWA 200 ppm; STEL 300 ppm
DOT Classification: 3; Label: Flammable Liquid

Specification

The Diethyl ketone is an organic compound with the formula C₅H₁₀O. The IUPAC name of this chemical is pentan-3-one. With the CAS registry number 96-22-0, it is also named as Methylbutanone. The product's categories are Industrial/Fine Chemicals; Organics; ketone. Besides, it is a colourless liquid, which should be stored in a cool and ventilated place. It is used as solvent and drug synthesis intermediates.

Physical properties about Diethyl ketone are: (1)ACD/LogP: 0.91; (2)ACD/LogD (pH 5.5): 0.91; (3)ACD/LogD (pH 7.4): 0.91; (4)ACD/BCF (pH 5.5): 2.87; (5)ACD/BCF (pH 7.4): 2.87; (6)ACD/KOC (pH 5.5): 74.05; (7)ACD/KOC (pH 7.4): 74.05; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 17.07 Å²; (11)Index of Refraction: 1.383; (12)Molar Refractivity: 25.24 cm³; (13)Molar Volume: 108.1 cm³; (14)Polarizability: 10×10^-24cm³; (15)Surface Tension: 22.6 dyne/cm; (16)Density: 0.796 g/cm³; (17)Flash Point: 12.8 °C; (18)Enthalpy of Vaporization: 34.03 kJ/mol; (19)Boiling Point: 101 °C at 760 mmHg; (20)Vapour Pressure: 35.8 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-ethyl-2-hydroxy-butyric acid. This reaction will need reagent chromic acid.

Uses of Diethyl ketone: it can be used to produce 2,2-diethyl-benzo[1,3]dioxole. It will need reagent phosphorus (V)-oξde.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and may cause skin dryness or cracking. Please keep away from sources of ignition - No smoking. Besides, this chemical is irritating to respiratory system and may cause drowsiness and dizziness. When you are using it, avoid contact with eyes and take precautionary measures against static discharges.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC)CC
(2)InChI: InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
(3)InChIKey: FDPIMTJIUBPUKL-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
(5)Std. InChIKey: FDPIMTJIUBPUKL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	513mg/kg (513mg/kg)		Journal of Pharmaceutical Sciences. Vol. 67, Pg. 566, 1978.
mouse	LD50	oral	3100mg/kg (3100mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: ATAXIA	Meditsina Truda i Promyshlennaya Ekologiya. Industrial Medicine and Ecology. Vol. (4), Pg. 41, 1997.
rabbit	LD50	skin	20mL/kg (20mL/kg)		AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat	LCLo	inhalation	8000ppm/4H (8000ppm)		AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat	LD50	oral	2140mg/kg (2140mg/kg)		Union Carbide Data Sheet. Vol. 4/25/1958,
rat	LDLo	intraperitoneal	1250mg/kg (1250mg/kg)		Journal of Industrial Hygiene and Toxicology. Vol. 27, Pg. 1, 1945.

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Consensus Reports

Standards and Recommendations

Specification