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heptanal cyclic acetal with glycerol

Chemical Structure

General Material Information

Preferred name heptanal cyclic acetal with glycerol
Trivial Name Heptanal, cyclic acetal with 1,2,3-propanetriol
Short Description heptanal glyceryl acetal (mixed 1,2 and 1,3 acetals)
Formula C10 H20 O3
CAS Number 72854-42-3
FEMA Number 2542
Flavis Number 6.029
ECHA Number 276-947-0
FDA UNII 5I30XVD432
COE Number 2016
xLogP3-AA 2.10 (est)
NMR Predictor External link
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 977043-66-5 ; HEPTANAL GLYCERYL ACETAL (MIXED 1,2 AND 1,3 ACETALS)
Synonyms
  • aldehyde C-7 cyclic acetal with glycerol
  • heptanal cyclic acetal with 1,2,3-propane triol
  • heptanal glyceryl acetal (mixed 1,2 and 1,3 acetals)
  • heptanal, cyclic acetal with 1,2,3-propanetriol
  • heptanal, cyclic acetal with glycerol
  • 1-heptoxy-3-hydroxy-2-propanone
  • 1-heptoxy-3-hydroxypropan-2-one
  • 1-heptoxy-3-hydroxypropan-2-one

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):Search
FooDB:FDB009545
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 188.26699829102
Specific gravity @ 25 °C
Pounds per Gallon 8.238 to 8.346
Refractive Index 1.445 to 1.455 @ 20 °C
Boiling Point 297 to 298°C @ 760 mm Hg
Vapor Pressure 0.000137 mmHg @ 25 °C
Flash Point TCC Value 108.33 °C TCC
logP (o/w) 2.574 est
Solubility
alcohol Yes
water, very slightly Yes
water, 1887 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Earthy
earthy, fungal, green, oily, sweet
General comment At 100.00 %. earthy fungal green oily sweet

Potential Uses

Applications
Odor purposes Earth, Fungus, Gardenia

Safety Information

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
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for heptanal cyclic acetal with glycerol usage levels up to:
2.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 3.30 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.00 (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: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: -10.00000
beverages(nonalcoholic): -5.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -100.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -10.00000
fruit ices: -10.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -10.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

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
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EPA Substance Registry Services (TSCA):72854-42-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :175220
National Institute of Allergy and Infectious Diseases:Data
1-heptoxy-3-hydroxypropan-2-one
Chemidplus:0072854423