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acetaldehyde diisoamyl acetal

Chemical Structure

General Material Information

Preferred name acetaldehyde diisoamyl acetal
Trivial Name 1,1′-[Ethylidenebis(oxy)]bis[3-methylbutane]
Short Description 1,1-di-isopentyloxyethane
Formula C12 H26 O2
CAS Number 13002-09-0
FEMA Number 4024
Flavis Number 6.055
ECHA Number 235-839-3
FDA UNII C34X3NFO1A
Nikkaji Number J191.938E
MDL MFCD08741449
COE Number 10028
xLogP3-AA 3.80 (est)
NMR Predictor External link
JECFA Food Flavoring 1729 acetaldehyde diisoamyl acetal
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 13002-09-0 ; ACETALDEHYDE DIISOAMYL ACETAL
Synonyms
  • acetaldehyde di-iso amyl acetal
  • acetaldehyde di-isoamyl acetal
  • acetaldehyde di(3-methyl butyl) acetal
  • acetaldehyde di(3-methylbutyl) acetal
  • butane, 1,1'-[ethylidenebis(oxy)]bis[3-methyl-
  • 1,1-di-isopentyloxyethane
  • 1,1-di(3-methylbutoxy)ethane
  • 1,1-diisopentyloxyethane
  • 1,1'-( ethylidene bis(oxy)) bis(3-methyl butane)
  • 1,1'-( ethylidenebis(oxy))bis(3-methylbutane)
  • 1,1'-[ ethylidenebis(oxy)]bis(3-methylbutane)
  • 3-methyl-1-(1-(3-methyl butoxy)ethoxy) butane
  • 3-methyl-1-[1-(3-methyl-butoxy)-ethoxy]-butane
  • 3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
  • 1,1-bis(iso pentyloxy)ethane
  • Butane, 1,1′-[ethylidenebis(oxy)]bis[3-methyl-
  • Acetaldehyde, diisopentyl acetal
  • Ethane, 1,1-bis(isopentyloxy)-
  • 1,1′-[Ethylidenebis(oxy)]bis[3-methylbutane]
  • 1,1-Di-3-methylbutoxyethane
  • 1,1-Bis(isopentyloxy)ethane
  • 1,1-Bis-(3-methyl-butoxy)-ethane

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Other Information

(IUPAC):Atomic Weights of the Elements 2011 (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):HMDB32153
FooDB:FDB008882
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 202.3376159668
Specific gravity @ 20 °C
Pounds per Gallon 6.848 to 6.931
Refractive Index 1.411 to 1.417 @ 20 °C
Acid Value 1 max KOH/g
Vapor Pressure 0.238 mmHg @ 25 °C
Flash Point TCC Value 49.5 °C TCC
logP (o/w) 3.767 est
Solubility
alcohol Yes
water, 16.19 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
alcoholic, fruity, ethereal, green, fermented
General comment At 10.00 % in dipropylene glycol. alcoholic fruity ethereal green fermented

Occurrences

Safety Information

Safety information

European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
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
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for acetaldehyde diisoamyl acetal usage levels up to:
2.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 14.00 (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: 21
Click here to view publication 21
average usual ppmaverage maximum ppm
baked goods: 25.0000050.00000
beverages(nonalcoholic): 10.0000020.00000
beverages(alcoholic): 10.0000020.00000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: 10.0000020.00000
frozen dairy: 15.0000030.00000
fruit ices: 10.0000020.00000
gelatins / puddings: 15.0000030.00000
granulated sugar: --
gravies: --
hard candy: 20.0000040.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: 10.0000020.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 10.0000020.00000
snack foods: 10.0000020.00000
soft candy: 15.0000030.00000
soups: 15.0000030.00000
sugar substitutes: --
sweet sauces: --
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): 4.0000020.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 2.0000010.00000
Bakery wares (07.0): 5.0000025.00000
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): 2.0000010.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 4.0000020.00000
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
AIDS Citations:Search
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Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :83036
National Institute of Allergy and Infectious Diseases:Data
3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
Chemidplus:0013002090