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isovaleraldehyde diethyl acetal
1,1-diethoxy-3-methylbutane

Supplier Sponsors

Name:1,1-diethoxy-3-methylbutane
CAS Number: 3842-03-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:223-335-6
FDA UNII:SD2G66V598
Nikkaji Web:J133.526J
MDL:MFCD00051787
CoE Number:10014
XlogP3-AA:2.50 (est)
Molecular Weight:160.25680000
Formula:C9 H20 O2
NMR Predictor:Predict (works with chrome or firefox)
Category:flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
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Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
JECFA Food Flavoring:1730 isovaleraldehyde diethyl acetal
FLAVIS Number:06.059 (Old)
DG SANTE Food Flavourings:06.059 1,1-diethoxy-3-methylbutane
FEMA Number:4371 isovaleraldehyde diethyl acetal
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):3842-03-3 ; ISOVALERALDEHYDE DIETHYL ACETAL
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.83200 to 0.83800 @ 25.00 °C.
Pounds per Gallon - (est).: 6.923 to 6.973
Refractive Index:1.39800 to 1.40400 @ 20.00 °C.
Boiling Point: 156.00 °C. @ 760.00 mm Hg
Vapor Pressure:4.459000 mmHg @ 25.00 °C. (est)
Flash Point: 112.00 °F. TCC ( 44.44 °C. )
logP (o/w): 2.394 (est)
Soluble in:
 alcohol
 water, 407.1 mg/L @ 25 °C (est)
Insoluble in:
 water
Stability:
 alkalis
Similar Items:note
acrolein diethyl acetal
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cinnamaldehyde diethyl acetal
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furfural diethyl acetal
heliotropyl diethyl acetal
heptanal diethyl acetal
(Z)-4-hepten-1-al diethyl acetal
hexanal diethyl acetal
(Z)-3-hexen-1-al diethyl acetal
(E)-2-hexen-1-al diethyl acetal
alpha-hexyl cinnamaldehyde diethyl acetal
hydroxycitronellal diethyl acetal
methional diethyl acetal
2-methyl butyraldehyde diethyl acetal
(E,Z)-2,6-nonadien-1-al diethyl acetal
nonanal diethyl acetal
isononanal diethyl acetal
octanal diethyl acetal
isooctanal diethyl acetal
phenyl acetaldehyde diethyl acetal
propionaldehyde diethyl acetal
tridecanal diethyl acetal
undecanal diethyl acetal
valeraldehyde diethyl acetal
 
Organoleptic Properties:
Odor Strength:medium
Odor Description:at 100.00 %. fruity fatty
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
isoValeraldehyde Diethyl Acetal
Inoue Perfumery
ISOVALER ALDEHYDE DEA
Matrix Scientific
For experimental / research use only.
1,1-Diethoxy-3-methylbutane
Penta International
ISOVALERALDEHYDE DIETHYL ACETAL
 
Safety Information:
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for isovaleraldehyde diethyl acetal usage levels up to:
  3.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.51 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1600 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
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 Flavor Ingredient Library
publication number: 23
Click here to view publication 23
 average usual ppmaverage maximum ppm
baked goods: 5.0000050.00000
beverages(nonalcoholic): 10.00000100.00000
beverages(alcoholic): 1.000005.00000
breakfast cereal: 1.00000100.00000
cheese: 1.00000100.00000
chewing gum: 5.00000500.00000
condiments / relishes: 1.00000100.00000
confectionery froastings: 1.00000100.00000
egg products: 1.00000100.00000
fats / oils: 1.0000030.00000
fish products: 1.0000050.00000
frozen dairy: 2.0000050.00000
fruit ices: 1.0000050.00000
gelatins / puddings: 2.0000050.00000
granulated sugar: --
gravies: 1.00000100.00000
hard candy: 10.00000500.00000
imitation dairy: 5.00000500.00000
instant coffee / tea: 2.0000010.00000
jams / jellies: 1.0000050.00000
meat products: 1.00000100.00000
milk products: 1.00000100.00000
nut products: 1.00000100.00000
other grains: 1.0000050.00000
poultry: 1.00000100.00000
processed fruits: 1.0000050.00000
processed vegetables: 0.1000020.00000
reconstituted vegetables: --
seasonings / flavors: 5.00000500.00000
snack foods: 1.00000100.00000
soft candy: 5.00000500.00000
soups: 1.0000050.00000
sugar substitutes: --
sweet sauces: 1.0000050.00000
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 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 (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 3.0000015.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0): 3.0000015.00000
Processed fruit (04.1): 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 4.00000150.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 2.0000030.00000
Bakery wares (07.0): 5.00000100.00000
Meat and meat products, including poultry and game (08.0): 1.000005.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 1.000005.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 2.0000010.00000
Foodstuffs intended for particular nutritional uses (13.0): 3.0000015.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 2.0000015.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 4.00000150.00000
Ready-to-eat savouries (15.0): 5.0000025.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 2.0000010.00000
 
Safety References:
European Food Safety Athority(efsa):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 3 (FGE.03); Acetals of branched- and straight-chain aliphatic saturated primary alcohols and branched- and straight-chain saturated aldehydes, and a orthoester of formic acid, from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 3, Revision 1 (FGE.03Rev1): Acetals of branched- and straight-chain aliphatic saturated primary alcohols and branched- and straight-chain saturated or unsaturated aldehydes, an ester of a hemiacetal and an orthoester of formic acid, from chemical groups 1, 2 & 4 Commission Regulation (EC) No 1565/2000 of 18 July 2000) [1] - Scientific Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 61 (FGE.61): Consideration of aliphatic acyclic acetals evaluated by JECFA (57th meeting) structurally related to acetals of branched- and straight-chain aliphatic saturated primary alcohols and branched- and straight-chain saturated aldehydes, and an orthoester of formic acid evaluated by EFSA in FGE.03 (2004) (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 61, Revision 1 (FGE.61Rev1): Consideration of aliphatic acetals evaluated by JECFA (57th meeting) structurally related to acetals of branched- and straight-chain aliphatic saturated primary alcohols and branched- and straight-chain saturated aldehydes and one orthoester of formic acid evaluated
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 3, Revision 2 (FGE.03Rev2): Acetals of branched- and straight-chain aliphatic saturated primary alcohols and branched- and straight-chain saturated or unsaturated aldehydes, an ester of a hemiacetal and an orthoester of formic acid, from chemical groups 1, 2 and 4
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):3842-03-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :19695
National Institute of Allergy and Infectious Diseases:Data
1,1-diethoxy-3-methylbutane
Chemidplus:0003842033
 
References:
 1,1-diethoxy-3-methylbutane
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:3842-03-3
Pubchem (cid):19695
Pubchem (sid):134985821
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):Search
FooDB:FDB009657
Export Tariff Code:2911.00.5000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
buttery
acetyl butyryl
FL/FR
ethereal
decyl propionate
FL/FR
fatty
allyl cyclohexyl hexanoate
FL/FR
iso
butyl undecylenate
FL/FR
coconut absolute
FL/FR
(Z)-3-
octen-1-ol
FL/FR
fruity
(E)-2-
hepten-1-yl acetate
FL/FR
octyl heptanoate
FL/FR
gamma-
undecalactone (aldehyde C-14 (so-called))
FL/FR
green
3-
heptanone
FL/FR
herbal
benzyl octanoate
FL/FR
oily
petal pyranone
FL/FR
waxy
9-
decenoic acid
FL/FR
For Flavor
No flavor group found for these
allyl cyclohexyl hexanoate
FL/FR
benzyl octanoate
FL/FR
iso
butyl undecylenate
FL/FR
decyl propionate
FL/FR
(E)-2-
hepten-1-yl acetate
FL/FR
3-
methyl-2-cyclopenten-1-one
FL
octyl heptanoate
FL/FR
valeraldehyde diethyl acetal
FL
creamy
creamy
acetyl butyryl
FL/FR
gamma-
undecalactone (aldehyde C-14 (so-called))
FL/FR
fatty
coconut absolute
FL/FR
(Z)-3-
octen-1-ol
FL/FR
green
3-(5-
methyl-2-furyl) butanal
FL
ketonic
3-
heptanone
FL/FR
oily
petal pyranone
FL/FR
waxy
9-
decenoic acid
FL/FR
 
Potential Uses:
FLbrandy
FLchocolate cocoa
FRgrape
FRsaffron
 
Occurrence (nature, food, other):note
 brandy
Search PMC Picture
 calvados
Search PMC Picture
 cocoa
Search Trop Picture
 cognac - 0.2 mg/kg
Search PMC Picture
 grape
Search Trop Picture
 pepper bell pepper fruit
Search Trop Picture
 rum - 13 mg/kg
Search PMC Picture
 whiskey
Search Picture
 wine
Search Picture
 
Synonyms:
 butane, 1,1-diethoxy-3-methyl-
1,1-diethoxy-3-methyl butane
1,1-diethoxy-3-methylbutane
1,1-diethoxyisopentane
3-methyl butanal diethyl acetal
3-methylbutanal diethyl acetal
3-methylbutanal, diethyl acetal
isovaler aldehyde DEA
isovaleraldehyde, diethyl acetal
 
 
Notes:
None found
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