acetone alcohol 116-09-6

acetone alcohol

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IUPAC name :

1-hydroxypropan-2-one

InChI :

InChI=1/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

InChIKey :

XLSMFKSTNGKWQX-UHFFFAOYAV

SMILES :

CC(=O)CO

cas number :	116-09-6
(EINECS) number :	204-124-8
beilstein number :	0605368
fema number :	4462
coe number :	11101
fl. number :	07.169
molar refractivity :	17.51 ± 0.3 cm3
parachor :	173.3 ± 4.0 cm3
index of refraction :	1.397 ± 0.02
surface tension :	32.3 ± 3.0 dyne/cm
density :	1.019 ± 0.06 g/cm3
polarizability :	6.94 ± 0.5 10-24cm3
XlogP :	-0.90
XlogP3-AA :	-0.70
molecular weight :	74.0785400 (IUPAC)
formula :	C3 H6 O2
BioActivity Analysis :	404966
NMR Predictor :	Predict

export tariff code :

2914.49.5000

fda reg :

unspecified

Suppliers :

Sigma-Aldrich-Aldrich :

Hydroxyacetone
technical grade, 90%

TCI AMERICA :

Hydroxyacetone
>80.0%(GC)

organoleptics :

properties :

appearence :

colorless to yellow clear liquid

assay :

90.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.08400 to 1.09000 @ 25.00 °C.

pounds per gallon - calc. :

9.020 to 9.070

refractive index :

1.42000 to 1.42600 @ 20.00 °C.

melting point :

-17.00 °C. @ 760.00 mm Hg

boiling point :

145.00 to 146.00 °C. @ 760.00 mm Hg

vapor pressure :

2.95000 mm/Hg @ 25.00 °C.

flash point :

133.00 °F. TCC ( 56.11 °C. )

logP (o/w) :

-0.78

safety :

most important hazard(s) :

None - None found.

S 02 - Keep out of the reach of children.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.

Oral Toxicity(LD50) :

Oral-Rat 2200.00 mg/kg
(Smyth & Carpenter, 1948)

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

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

0.22 (μg/capita/day)

modified Theoretical Added Maximum Daily Intake (mTAMDI) :

1600 (μg/person/day)

Threshold of concern :

1800 (μg/person/day)

Structure Class :

recommendation for acetone alcohol usage levels up to :

not for fragrance use.

Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).

The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.

publication number : 24

average usual ppm

average maximum ppm

baked goods :

0.00200

1.50000

beverages(nonalcoholic) :

2.00000

10.00000

beverages(alcoholic) :

4.00000

20.00000

breakfast cereal :

cheese :

chewing gum :

condiments / relishes :

0.00100

0.80000

confectionery froastings :

0.00200

1.50000

egg products :

fats / oils :

fish products :

frozen dairy :

fruit ices :

gelatins / puddings :

4.00000

20.00000

granulated sugar :

gravies :

hard candy :

0.00200

1.50000

imitation dairy :

instant coffee / tea :

10.00000

50.00000

jams / jellies :

0.00100

0.80000

meat products :

milk products :

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

0.00200

1.50000

snack foods :

soft candy :

10.00000

50.00000

soups :

0.00040

0.30000

sugar substitutes :

sweet sauces :

0.00100

0.80000

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) :

4.00000

20.00000

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

Cancer Citations :

Toxicology Citations :

Env. Mutagen Info. Center :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 1224

WGK Germany :

1-hydroxypropan-2-one

(EINECS) number :

204-124-8

RTECS :

UC2800000 for 116-09-6

chemidplus :

000116096

EPA Substance Registry Services :

116-09-6

dtp/nci :

102497

references :

1-hydroxypropan-2-one

fl. number :

07.169

NIST Chemistry WebBook :

2252556501

pubchem :

151437

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
	acetol
	acetyl carbinol
	acetyl methanol
1-	hydroxy-2-propanone
	hydroxyacetone
	hydroxymethyl methyl ketone
1-	hydroxypropan-2-one
2-oxo	propanol
soluble in :
	alcohol
	water, 1000000 mg/L @ 20C
natural occurrence in :
	coffee - up to 4 mg/kg
	wood smoke

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