acetyl acetone 123-54-6

acetyl acetone

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IUPAC name :

pentane-2,4-dione

InChI :

InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

InChIKey :

YRKCREAYFQTBPV-UHFFFAOYAO

SMILES :

CC(=O)CC(=O)C

cas number :	123-54-6
(EINECS) number :	204-634-0
eu annex :	606-029-00-0
beilstein number :	0741937
coe number :	11036
fl. number :	07.191
molar refractivity :	25.27 ± 0.3 cm3
parachor :	241.2 ± 4.0 cm3
index of refraction :	1.395 ± 0.02
surface tension :	27.5 ± 3.0 dyne/cm
density :	0.950 ± 0.06 g/cm3
polarizability :	10.01 ± 0.5 10-24cm3
XlogP :	0.20
XlogP3 :	0.40
molecular weight :	100.1158200 (IUPAC)
formula :	C5 H8 O2
BioActivity Analysis :	48415171
NMR Predictor :	Predict

export tariff code :

2914.19.0000

fda reg :

unspecified

Suppliers :

Acetylacetone
99%

Sigma-Aldrich-Fluka :

Acetylacetone
puriss. p.a., ≥99.5% (GC)

TCI AMERICA :

Acetylacetone
>99.0%(GC)

organoleptics :

properties :

appearence :

colorless to pale yellow clear liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.98200 to 0.98800 @ 25.00 °C.

pounds per gallon - calc. :

8.171 to 8.221

refractive index :

1.44900 to 1.45500 @ 20.00 °C.

melting point :

-23.00 °C. @ 760.00 mm Hg

boiling point :

136.00 to 138.00 °C. @ 760.00 mm Hg

vapor pressure :

2.96000 mm/Hg @ 20.00 °C.

vapor density :

3.5 ( Air = 1 )

flash point :

100.00 °F. TCC ( 37.78 °C. )

logP (o/w) :

0.34

safety :

most important hazard(s) :

Xn - Harmful.

R 10 - Flammable.
R 22 - Harmful if swallowed.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.

Oral Toxicity(LD50) :

Oral-Rat   [sex: M]  1000.00  mg/kg
(Smyth, 1941)

Gavage-Rat   [sex: M,F]  M:780 F:590  mg/kg
[REF:2672][REF:2702]

Oral-Rat   [sex: M]  800.00  mg/kg
(Eastman Kodak Co., 1992a)

Oral-Mouse   [sex: M]  951.00  mg/kg
(Eastman Kodak Co., 1992a)

Dermal Toxicity(LD50) :

Skin-Rabbit 810.00 mg/kg
Drug and Chemical Toxicology. Vol. 9, Pg. 133, 1986.

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

0.45 (μg/capita/day)

modified Theoretical Added Maximum Daily Intake (mTAMDI) :

1543 (μg/person/day)

Threshold of concern :

540 (μg/person/day)

recommendation for acetyl acetone usage levels up to :

not for fragrance use.

Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).

Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.

average usage mg/kg

maximum usage mg/kg

Dairy products, excluding products of category 02.0 (01.0) :

3.00000

15.00000

Fats and oils, and fat emulsions (type water-in-oil) (02.0) :

2.00000

10.00000

Edible ices, including sherbet and sorbet (03.0) :

3.00000

15.00000

Processed fruit (04.1) :

2.00000

10.00000

Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) :

Confectionery (05.0) :

4.00000

20.00000

Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) :

2.00000

10.00000

Bakery wares (07.0) :

5.00000

25.00000

Meat and meat products, including poultry and game (08.0) :

1.00000

5.00000

Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) :

1.00000

5.00000

Eggs and egg products (10.0) :

Sweeteners, including honey (11.0) :

Salts, spices, soups, sauces, salads, protein products, etc. (12.0) :

2.00000

10.00000

Foodstuffs intended for particular nutritional uses (13.0) :

3.00000

15.00000

Non-alcoholic ("soft") beverages, excl. dairy products (14.1) :

2.00000

10.00000

Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) :

Ready-to-eat savouries (15.0) :

5.00000

25.00000

Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) :

2.00000

10.00000

safety references :

European Food Safety Athority(efsa) :

Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

EPI System :

view

IUCLID :

view

NIOSH International Chemical Safety Cards :

NLM Hazardous Substances Data Bank :

Chemical Carcinogenesis Research Information System :

Cancer Citations :

Toxicology Citations :

Env. Mutagen Info. Center :

NLM Developmental and Reproductive Toxicity :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 2310

WGK Germany :

pentane-2,4-dione

(EINECS) number :

RTECS :

chemidplus :

EPA Substance Registry Services :

123-54-6

dtp/nci :

5575

references :

pentane-2,4-dione

fl. number :

07.191

NIST Chemistry WebBook :

123546

pubchem :

173302

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
	acetoacetone
	diacetyl methane
2,4-	pentane dione
	pentane-2,4-dione
2,4-	pentanedione
soluble in :
	alcohol
	water, 166000 mg/L @ 20C
natural occurrence in :
	chicken roasted chicken - up to 0.07 mg/kg
data page	lavender oil spike spain @ 0.009%
	passion fruit juice - less than 0.01 mg/kg

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