isovaleraldehyde diethyl acetal 3842-03-3

isovaleraldehyde diethyl acetal

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IUPAC name :

1,1-diethoxy-3-methylbutane

InChI :

InChI=1/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3

InChIKey :

DDGBOLJFAMEBOE-UHFFFAOYAQ

SMILES :

CCOC(CC(C)C)OCC

cas number :	3842-03-3
(EINECS) number :	223-335-6
fema number :	4371
coe number :	10014
jecfa number :	1730
fl. number :	06.059
molar refractivity :	47.15 ± 0.3 cm3
parachor :	424.3 ± 4.0 cm3
index of refraction :	1.409 ± 0.02
surface tension :	24.5 ± 3.0 dyne/cm
density :	0.840 ± 0.06 g/cm3
polarizability :	18.69 ± 0.5 10-24cm3
XlogP :	2.70
molecular weight :	160.2539000 (IUPAC)
formula :	C9 H20 O2
NMR Predictor :	Predict

export tariff code :

2911.00.5000

fda reg :

unspecified

Suppliers :

Inoue :

ISOVALER ALDEHYDE DEA

organoleptics :

odor strength :

medium

odor description :
at 100.00 %.

fruity fatty

properties :

appearence :

colorless clear liquid

assay :

95.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.83200 to 0.83800 @ 25.00 °C.

pounds per gallon - calc. :

6.923 to 6.973

refractive index :

1.39800 to 1.40400 @ 20.00 °C.

boiling point :

159.00 to 162.00 °C. @ 760.00 mm Hg

flash point :

112.00 °F. TCC ( 44.44 °C. )

logP (o/w) :

2.56

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

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

0.51 (μg/capita/day)

modified Theoretical Added Maximum Daily Intake (mTAMDI) :

1563 (μg/person/day)

Threshold of concern :

1800 (μg/person/day)

Structure Class :

recommendation for isovaleraldehyde diethyl acetal 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 : 23

average usual ppm

average maximum ppm

baked goods :

5.00000

50.00000

beverages(nonalcoholic) :

10.00000

100.00000

beverages(alcoholic) :

1.00000

5.00000

breakfast cereal :

1.00000

100.00000

cheese :

1.00000

100.00000

chewing gum :

5.00000

500.00000

condiments / relishes :

1.00000

100.00000

confectionery froastings :

1.00000

100.00000

egg products :

1.00000

100.00000

fats / oils :

1.00000

30.00000

fish products :

1.00000

50.00000

frozen dairy :

2.00000

50.00000

fruit ices :

1.00000

50.00000

gelatins / puddings :

2.00000

50.00000

granulated sugar :

gravies :

1.00000

100.00000

hard candy :

10.00000

500.00000

imitation dairy :

5.00000

500.00000

instant coffee / tea :

2.00000

10.00000

jams / jellies :

1.00000

50.00000

meat products :

1.00000

100.00000

milk products :

1.00000

100.00000

nut products :

1.00000

100.00000

other grains :

1.00000

50.00000

poultry :

1.00000

100.00000

processed fruits :

1.00000

50.00000

processed vegetables :

0.10000

20.00000

reconstituted vegetables :

seasonings / flavors :

5.00000

500.00000

snack foods :

1.00000

100.00000

soft candy :

5.00000

500.00000

soups :

1.00000

50.00000

sugar substitutes :

sweet sauces :

1.00000

50.00000

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

150.00000

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

2.00000

30.00000

Bakery wares (07.0) :

5.00000

100.00000

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

15.00000

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

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

1,1-diethoxy-3-methylbutane

(EINECS) number :

223-335-6

chemidplus :

003842033

EPA Substance Registry Services :

3842-03-3

references :

1,1-diethoxy-3-methylbutane

fl. number :

06.059

jecfa number :

1730

NIST Chemistry WebBook :

1502086883

pubchem :

162588

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
1,1-	diethoxy-3-methyl butane
1,1-	diethoxy-3-methylbutane
3-	methyl butanal diethyl acetal
soluble in :
	alcohol
insoluble in :
	water
stability :
	alkalis
(odor and/or flavor) blends with :
	acetyl butyryl
	allyl cyclohexyl hexanoate
	benzyl octanoate
iso	butyl undecylenate
	coconut absolute
9-	decenoic acid
	decyl propionate
3-	heptanone
(E)-2-	hepten-1-yl acetate
3-	methyl-2-cyclopenten-1-one
3-(5-	methyl-2-furyl) butanal
(Z)-3-	octen-1-ol
	octyl heptanoate
	petal pyranone
gamma-	undecalactone
	valeraldehyde diethyl acetal
(odor and/or flavor) used in :
	brandy
	chocolate cocoa
	grape
	rum
natural occurrence in :
	brandy
	cocoa
	grape
	rum - 13 mg/kg

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