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Name	2,4-Pentanedione	EINECS	204-634-0
CAS No.	123-54-6	Density	0.95 g/cm³
PSA	34.14000	LogP	0.55450
Solubility	16 g/100 mL (20 °C) in water	Melting Point	-23 °C
Formula	C₅H₈O₂	Boiling Point	138.4 °C at 760 mmHg
Molecular Weight	100.117	Flash Point	43.1 °C
Transport Information	UN 2310 3/PG 3	Appearance	colorless or yellow colored liquid
Safety	21-23-24/25-36-26	Risk Codes	11-36/37/38-22-10
Molecular Structure		Hazard Symbols	Xn,Xi
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;	Article Data	231

2,4-Pentanedione 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

Conditions	Yield
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

Conditions	Yield
at 36℃; Product distribution; other vinyl phosphites;	A 72% B 94.5%
	A 72% B 94%

: 70971-86-7
diethyl 1-methyl-3-oxobut-1-enyl phosphite

A: 3266-66-8
acetyl diethyl phosphite

B: 123-54-6
acetylacetone

Conditions

Conditions	Yield
With acetic acid	A 72% B 94%

: 1313208-33-1
C8H15NOS2

: 123-54-6
acetylacetone

Conditions

Conditions	Yield
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

Conditions	Yield
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

: 67-64-1
acetone

polystyrylmethyl acetate: polystyrylmethyl acetate

: 123-54-6
acetylacetone

Conditions

Conditions	Yield
	87%

: 67-64-1
acetone

polystyrylmethyl benzoate: polystyrylmethyl benzoate

: 123-54-6
acetylacetone

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

: 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

Conditions	Yield
for 1h;	A 84.6% B n/a

2,4-Pentanedione Chemical Properties

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

2,4-Pentanedione 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.

2,4-Pentanedione 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 BF₃catalyst.
(CH₃CO)₂O + CH₃C(O)CH₃ → CH₃C(O)CH₂C(O)CH₃

2,4-Pentanedione 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.

2,4-Pentanedione Safety Profile

Hazard Codes: Harmful Xn, Irritant Xi
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

2,4-Pentanedione 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.

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