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123-54-6

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Basic Information
CAS No.: 123-54-6
Name: Acetylacetone
Article Data: 231
Cas Database
Molecular Structure:
Molecular Structure of 123-54-6 (Acetylacetone)
Formula: C5H8O2
Molecular Weight: 100.117
Synonyms: 2,4-Dioxopentane;2,4-Pentadione;2-Propanone, acetyl-;ACAC;Acetoacetone;Acetylacetone;Diacetylmethane;NSC 139614;NSC 2679;NSC 2927;NSC 52336;NSC 54069;NSC5575;NSC 77075;NSC 78795;Pentan-2,4-dione;
EINECS: 204-634-0
Density: 0.95 g/cm3
Melting Point: -23 °C
Boiling Point: 138.4 °C at 760 mmHg
Flash Point: 43.1 °C
Solubility: 16 g/100 mL (20 °C) in water
Appearance: colorless or yellow colored liquid
Hazard Symbols: HarmfulXn,IrritantXi
Risk Codes: 11-36/37/38-22-10
Safety: 21-23-24/25-36-26
Transport Information: UN 2310 3/PG 3
PSA: 34.14000
LogP: 0.55450
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Synthetic route
79510-57-9

3-<1-phenyl-2-(3-methyl-4-nitro-5-isoxazolyl)-ethyl>pentane-2,4-dione

A

51978-94-0, 53557-94-1

(E)-3-methyl-4-nitro-5-styrylisoxazole

B

123-54-6

acetylacetone

Conditions
ConditionsYield
With ethylenediamine In acetic acid for 0.5h; Heating; other substrates with o- and p-substituted phenyls as Ar;A 100%
B 100%
70971-86-7

diethyl 1-methyl-3-oxobut-1-enyl phosphite

64-19-7

acetic acid

A

3266-66-8

acetyl diethyl phosphite

B

123-54-6

acetylacetone

Conditions
ConditionsYield
at 36℃; Product distribution; other vinyl phosphites;A 72%
B 94.5%
A 72%
B 94%
...Expand
70971-86-7

diethyl 1-methyl-3-oxobut-1-enyl phosphite

A

3266-66-8

acetyl diethyl phosphite

B

123-54-6

acetylacetone

Conditions
ConditionsYield
With acetic acidA 72%
B 94%
1313208-33-1

C8H15NOS2

123-54-6

acetylacetone

Conditions
ConditionsYield
With copper(II) choride dihydrate; water In acetonitrile at 75℃; for 2.5h;89%

bis(acetylacetonato)palladium(II)

4559-70-0

Diphenylphosphine oxide

cis-2,4-pentanedionato-(hydrogendiphenylphosphinito-P)(diphenylphosphinito-P)Pd(II)

B

123-54-6

acetylacetone

Conditions
ConditionsYield
In diethyl ether under Ar, stirring for 20 h at room temp.; filtration of ppt., washing with Et2O, drying in vac.; elem. anal.;A 88%
B n/a
...Expand
67-64-1

acetone

polystyrylmethyl acetate

polystyrylmethyl acetate

123-54-6

acetylacetone

Conditions
ConditionsYield
87%
67-64-1

acetone

polystyrylmethyl benzoate

polystyrylmethyl benzoate

123-54-6

acetylacetone

Conditions
ConditionsYield
With n-butyllithium; N-tert-butyl-N-(2-polystyrylmethoxy)-ethyl)amine In tetrahydrofuran for 2h; from -78 deg C to RT;87%
1825-14-5, 3950-21-8, 36402-52-5, 42075-32-1, 72345-23-4, 625-69-4

pentane-1,3-diol

123-54-6

acetylacetone

Conditions
ConditionsYield
In neat (no solvent) at 20℃; for 0.05h; Microwave irradiation;87%

bis(2,4-pentanedionato)-nickel(II)

4559-70-0

Diphenylphosphine oxide

cis-2,4-pentanedionato-(hydrogendiphenylphosphinito-P)(diphenylphosphinito-P)nickel(II)

B

123-54-6

acetylacetone

Conditions
ConditionsYield
In diethyl ether under Ar, stirring for 20 h at room temp.; filtration of ppt., washing with Et2O, drying in vac., dissolving in hot benzene and pptn. with Et2O; elem. anal.;A 85%
B n/a
...Expand
22752-34-7

diethyl 1-methyl-3-oxo-1-butenylphosphonate

111-27-3

hexan-1-ol

A

diethyl hexyl phosphite

B

123-54-6

acetylacetone

Conditions
ConditionsYield
for 1h;A 84.6%
B n/a
...Expand
Raw Materials
70971-86-7
114029-75-3
815-68-9
917-64-6
93-91-4
19451-23-1
17257-79-3
64-17-5
Downstream Products
4702-34-5
1792-40-1
107089-83-8
19451-23-1
480-66-0
5519-42-6
21018-71-3
4023-79-4
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    123-54-6

    2,4-Pentanedione

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    123-54-6

    2,4-Pentanedione 123-54-6

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Chemistry

Molecule structure of 2,4-Pentanedione (CAS NO.123-54-6):

IUPAC Name: Pentane-2,4-dione 
Molecular Weight: 100.11582 g/mol
Molecular Formula: C5H8O2 
Density: 0.95 g/cm3 
Melting Point: -23 °C
Boiling Point: 138.4 °C at 760 mmHg 
Flash Point: 43.1 °C
Index of Refraction: 1.395
Molar Refractivity: 25.27 cm3
Molar Volume: 105.3 cm3
Surface Tension: 27.5 dyne/cm
Enthalpy of Vaporization: 34.3 kJ/mol
Vapour Pressure: 6.75 mmHg at 25 °C 
Storage Temp.: 2-8 °C
Water Solubility: 16 g/100 mL (20 °C)
XLogP3: 0.4
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Tautomer Count: 5
Exact Mass: 100.05243
MonoIsotopic Mass: 100.05243
Topological Polar Surface Area: 34.1
Heavy Atom Count: 7
Canonical SMILES: CC(=O)CC(=O)C
InChI: InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
InChIKey: YRKCREAYFQTBPV-UHFFFAOYSA-N
EINECS: 209-984-8
Product Categories: Pharmaceutical Intermediates; straight chain compounds; Aromatic Ketones (substituted); Organics; ketone; Environmentally-friendly Oxidation; Ligands (Environmentally-friendly Oxidation); Synthetic Organic Chemistry

Uses

 2,4-Pentanedione (CAS NO.123-54-6) is used as pharmaceutical raw materials and organic intermediates, but also can be used for solvents, analytical reagents, tungsten and molybdenum in aluminum extraction agent.

Production

 2,4-Pentanedione is made industrially by the thermal rearrangement of isopropenylacetate.
CH2(CH3)COC(O)Me → MeC(O)CH2C(O)Me
Laboratory routes to 2,4-Pentanedione begin also with acetone. Acetone and acetic anhydride upon the addition of BF3 catalyst.
(CH3CO)2O + CH3C(O)CH3 → CH3C(O)CH2C(O)CH3

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo skin 20mL/kg (20mL/kg)   National Technical Information Service. Vol. OTS0533573,
mouse LD50 intraperitoneal 750mg/kg (750mg/kg)   National Technical Information Service. Vol. AD691-490,
mouse LD50 oral 951mg/kg (951mg/kg)   "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4773, 1982.
rabbit LD50 skin 810uL/kg (0.81mL/kg)   Drug and Chemical Toxicology. Vol. 9, Pg. 133, 1986.
rat LCLo inhalation 1000ppm/4H (1000ppm)   Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949.
rat LD50 oral 55mg/kg (55mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: REGIDITY		 Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(10), Pg. 88, 1987.
rat LDLo intraperitoneal 400mg/kg (400mg/kg)   Biochemical Pharmacology. Vol. 13, Pg. 285, 1964.

Safety Profile

Hazard Codes: HarmfulXn, IrritantXi
Risk Statements: 11-36/37/38-22-10 
R11:Highly flammable. 
R36/37/38:Irritating to eyes, respiratory system and skin. 
R22:Harmful if swallowed. 
R10:Flammable.
Safety Statements: 21-23-24/25-36-26 
S21:When using do not smoke. 
S23:Do not breathe vapour. 
S24/25:Avoid contact with skin and eyes. 
S36:Wear suitable protective clothing. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 2310 3/PG 3
WGK Germany: 1
RTECS: SA1925000
F: 9-23
HazardClass: 3
PackingGroup: III

Specification

 2,4-Pentanedione (CAS NO.123-54-6) is also named as 2,4-Dioxopentane ; 2,4-Pentadione ; 2-Propanone, acetyl- ; 4-01-00-03662 (Beilstein Handbook Reference) ; ACAC ; AI3-02266 ; Acetoacetone ; Acetone, acetyl- ; Acetyl 2-propanone ; Acetyl acetone ; Acetylacetone ; BRN 0741937 ; CCRIS 3466 ; Diacetylmethane ; HSDB 2064 ; NSC 5575 ; Pentan-2,4-dione ; Pentanedione ; Pentanedione-2,4 . 2,4-Pentanedione (CAS NO.123-54-6) is colorless or yellow colored liquid. It is soluble in water and flammable. 2,4-Pentanedione (CAS NO.123-54-6) is a kind of ketones which are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4. It may dissolve plastics. Inhalation causes dizziness, headache, nausea, vomiting and loss of consciousness. Contact with liquid irritates eyes. Vapor may travel to a source of ignition and flash back.