diacetone alcohol 123-42-2

diacetone alcohol

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IUPAC name :

4-hydroxy-4-methylpentan-2-one

InChI :

InChI=1/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChIKey :

SWXVUIWOUIDPGS-UHFFFAOYAN

SMILES :

CC(=O)CC(C)(C)O

cas number :	123-42-2
(EINECS) number :	204-626-7
eu annex :	603-017-00-7
beilstein number :	1740440
fl. number :	07.165
molar refractivity :	31.37 ± 0.3 cm3
parachor :	287.7 ± 4.0 cm3
index of refraction :	1.426 ± 0.02
surface tension :	30.6 ± 3.0 dyne/cm
density :	0.950 ± 0.06 g/cm3
polarizability :	12.43 ± 0.5 10-24cm3
XlogP :	0.20
molecular weight :	116.1582800 (IUPAC)
formula :	C6 H12 O2
BioActivity Analysis :	74598
NMR Predictor :	Predict

export tariff code :

2914.41.0000

fda reg :

unspecified

Suppliers :

Penta :

4-hydroxy-4-methyl-2-pentanone

Sigma-Aldrich-Aldrich :

4-Hydroxy-4-methyl-2-pentanone
99%

organoleptics :

properties :

appearence :

colorless clear liquid

assay :

95.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.92900 to 0.93500 @ 25.00 °C.

pounds per gallon - calc. :

7.730 to 7.780

refractive index :

1.41800 to 1.42400 @ 20.00 °C.

boiling point :

164.00 to 166.00 °C. @ 760.00 mm Hg

vapor pressure :

1.71000 mm/Hg @ 25.00 °C.

vapor density :

4.0 ( Air = 1 )

flash point :

143.00 °F. TCC ( 61.67 °C. )

logP (o/w) :

-0.34

safety :

most important hazard(s) :

Xi - Irritant

R 36 - Irritating to eyes.
S 02 - Keep out of the reach of children.
S 25 - Avoid contact with eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/39 - Wear suitable clothing and eye/face protection.

Oral Toxicity(LD50) :

Gavage-Rat   [sex: M]  4920.00  mg/kg
(Myers et al., 1977a)

Oral-Rat    4000.00  mg/kg
(Smyth, 1946a)

Oral-Mouse    3950.00  mg/kg

Dermal Toxicity(LD50) :

Skin-Rabbit 13500.00 mg/kg

Inhalation Toxicity(LC50) :

Not determined

safety in use :

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

0.085 (μg/capita/day)

modified Theoretical Added Maximum Daily Intake (mTAMDI) :

1543 (μg/person/day)

Threshold of concern :

1800 (μg/person/day)

recommendation for diacetone alcohol 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

NIOSH International Chemical Safety Cards :

NIOSH Pocket Guide :

NLM Hazardous Substances Data Bank :

Chemical Carcinogenesis Research Information System :

Toxicology Citations :

Env. Mutagen Info. Center :

NLM Developmental and Reproductive Toxicity :

National Toxicology Program :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 1148

WGK Germany :

4-hydroxy-4-methylpentan-2-one

(EINECS) number :

RTECS :

chemidplus :

EPA Substance Registry Services :

123-42-2

dtp/nci :

9005

references :

4-hydroxy-4-methylpentan-2-one

fl. number :

07.165

pubchem :

173297

Cosmetics :

Cosmetic uses :

masking agents
solvents

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

Household Products :

synonyms :
	acetonyl dimethyl carbinol
	dimethyl acetonyl carbinol
2-	hydroxy-2-methyl-4-pentanone
4-	hydroxy-4-methyl pentan-2-one
4-	hydroxy-4-methyl-2-pentanone
4-	hydroxy-4-methylpentan-2-one
2-	methyl-2-pentanol-4-one
soluble in :
	alcohol
	water, 1000000 mg/L @ 25C
(odor and/or flavor) used in :
	solvents
natural occurrence in :
	chicken roasted chicken - up to 0.07 mg/kg

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