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hexanal propylene glycol acetal

Chemical Structure

General Material Information

Preferred name hexanal propylene glycol acetal
Trivial Name 4-Methyl-2-pentyl-1,3-dioxolane
Short Description 4-methyl-2-pentyl-1,3-dioxolane
Formula C9 H18 O2
CAS Number 1599-49-1
FEMA Number 3630
Flavis Number 6.094
ECHA Number 216-489-0
FDA UNII LJ67NF091T
Nikkaji Number J83.715F
Beilstein Number 6186072
MDL MFCD00065423
xLogP3-AA 2.60 (est)
NMR Predictor External link
JECFA Food Flavoring 928 4-methyl-2-pentyl-1,3-dioxolane
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 1599-49-1 ; 4-METHYL-2-PENTYL-1,3-DIOXOLANE
Synonyms
  • aldehyde C-6 propylene glycol acetal
  • 2-amyl-4-methyl-1,3-dioxolane
  • 1,3-dioxolane, 4-methyl-2-pentyl-
  • hexaldehyde propylene glycol acetal
  • hexanal PG acetal
  • hexanal propylene glycol cyclic acetal
  • hexanal-propyleneglycol-acetal
  • 4-methyl-2-pentyl dioxolane
  • 4-methyl-2-pentyl-1,3-dioxolan
  • 4-methyl-2-pentyl-1,3-dioxolane
  • 1,3-Dioxolane, 4-methyl-2-pentyl-
  • 4-Methyl-2-pentyl-1,3-dioxolane
  • 2-Pentyl-4-methyl-1,3-dioxolane

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):HMDB37288
FooDB:FDB016307
Export Tariff Code:2911.00.5000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 158.24085998535
Specific gravity @ 25 °C
Pounds per Gallon 7.431 to 7.489
Refractive Index 1.418 to 1.426 @ 20 °C
Boiling Point 182 to 184°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.913 mmHg @ 25 °C
Vapor Density 1
Flash Point TCC Value 65.56 °C TCC
logP (o/w) 2.656 est
Solubility
alcohol Yes
water, slightly Yes
water, 518.7 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
fresh, green, waxy, vegetable, licorice, rue, clean, petroleum, sweet, fruity, pineapple
Odor strength medium
Substantivity 1 hour(s) at 100.00 %
Luebke, William tgsc, (2009) At 100.00 %. fresh green waxy vegetable skin licorice rue clean petroleum
Mosciano, Gerard P&F 17, No. 6, 41, (1992) Sweet, fruity, waxy, green, with a pineapple note
Flavor Type: Fruity
fruity, sweet, green, waxy
Mosciano, Gerard P&F 17, No. 6, 41, (1992) At 20.00 ppm. Fruity, sweet, green and waxy
Sweet fruity notes for all types of fruits, especially pineapple, strawberry. Sweet, fruity, green

Occurrences

Potential Uses

Applications
Odor purposes Apple, Fruit, Green, Pineapple, Valerian
Flavoring purposes Valerian, Vegetable

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 36 - Wear suitable protective clothing.
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:
oral-mouse LD50 6802 mg/kg
Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.

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 hexanal propylene glycol acetal usage levels up to:
10.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.20 (μg/capita/day)
Structure Class: III
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: 12
Click here to view publication 12
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): -2.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -5.00000
condiments / relishes: --
confectionery froastings: -4.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: -5.00000
granulated sugar: --
gravies: --
hard candy: -5.00000
imitation dairy: -3.00000
instant coffee / tea: --
jams / jellies: -2.00000
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: -3.00000
soups: --
sugar substitutes: --
sweet sauces: -2.00000

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):

Flavouring Group Evaluation 64 (FGE.64): Consideration of aliphatic acyclic diols, triols, and related substances evaluated by JECFA (57th meeting) structurally related to aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 evaluated by EFSA in FGE.10Rev1 (EFSA, 2008ab)
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):1599-49-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :15336
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
4-methyl-2-pentyl-1,3-dioxolane
Chemidplus:0001599491