heptanal cyclic acetal with glycerol
heptanal glyceryl acetal (mixed 1,2 and 1,3 acetals)
 
Notes:
None found
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CAS Number: 72854-42-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 276-947-0
FDA UNII: 5I30XVD432
CoE Number: 2016
XlogP3-AA: 2.10 (est)
Molecular Weight: 188.26700000
Formula: C10 H20 O3
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: Mixture of acetals (56-58% dioxolane; 37-39% dioxane) and 1-2% unreacted heptanal. (EFSA)
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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Pubchem Patents: Search
FLAVIS Number: 06.029 (Old)
DG SANTE Food Flavourings: 06.029  heptanal glyceryl acetal (mixed 1,2 and 1,3 acetals)
FEMA Number: 2542  heptanal glyceryl acetal (mixed 1,2 and 1,3 acetals)
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):977043-66-5 ; HEPTANAL GLYCERYL ACETAL (MIXED 1,2 AND 1,3 ACETALS)
FDA Regulation:
FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 96.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.99000 to 1.00300 @  25.00 °C.
Pounds per Gallon - (est).: 8.238 to  8.346
Refractive Index: 1.44500 to 1.45500 @  20.00 °C.
Boiling Point: 297.00 to  298.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.000137 mmHg @ 25.00 °C. (est)
Flash Point: 227.00 °F. TCC ( 108.33 °C. )
logP (o/w): 2.574 (est)
Soluble in:
 alcohol
 water, very slightly
 water, 1887 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: earthy
 
Odor Strength: medium
 
 earthy  fungal  green  oily  sweet  
Odor Description:
at 100.00 %. 
earthy fungal green oily sweet
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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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
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Safety in Use Information:
Category: flavor and fragrance agents
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: --
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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
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
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References:
 1-heptoxy-3-hydroxypropan-2-one
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 175220
Pubchem (sid): 135154042
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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: FDB009545
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
balsamic
balsamic
(E)-benzyl tiglateFL/FR
 bornyl formateFL/FR
citrus
 valenceneFL/FR
coconut
delta-heptalactoneFL/FR
creamy
 butyl lactateFL/FR
earthy
 dibenzyl etherFL/FR
 heptanal glyceryl acetalFL/FR
 methyl undecylenateFL/FR
 mushroom absoluteFL/FR
1-nonen-3-olFL/FR
3-octanolFL/FR
1-octen-3-olFL/FR
1-octen-3-oneFL/FR
fatty
(E)-2-decenalFL/FR
 methyl 10-undecenoateFL/FR
fermented
 butyl laevo-lactateFL/FR
floral
6,8-dimethyl-2-nonanolFR
 gardenia pentyl acetateFR
 herbal pyranFR
 jasmopyrane (Givaudan)FR
 linalool oxideFL/FR
 methyl jasmonateFL/FR
 nonyl octanoateFL/FR
 octyl acetateFL/FR
 phenethyl butyl etherFR
2-phenyl propionaldehyde dimethyl acetalFL/FR
2-phenyl propionaldehyde ethylene glycol acetalFR
2-phenyl propyl acetateFL/FR
fruity
 amyl formateFL/FR
 butyl 2-decenoateFL/FR
isobutyl octanoateFL/FR
 nerolidyl isobutyrateFR
 octyl butyrateFL/FR
 octyl propionateFL/FR
2-pentyl furanFL/FR
isopropyl 2-methyl butyrateFL/FR
 tropical trithianeFL/FR
fungal
1-decen-3-olFL/FR
 fungus fragranceFR
 methyl 2-furoateFL/FR
green
 coriander heptenolFL/FR
 earthy acetalFL/FR
 fern absolute 
 geranium absoluteFL/FR
1-hepten-3-olFL/FR
(Z)-4-heptenal diethyl acetalFL/FR
(Z)-3-hexen-1-yl pyruvateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
(Z)-leaf acetalFL/FR
 melon acetalFL/FR
2-(2-methyl allyl oxy) heptaneFR
6-methyl-3-hepten-2-oneFL/FR
 olive oil absoluteFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
1-phenyl-2-pentanolFL/FR
 privet dioxaneFR
(E,E)-sorbyl acetate 
 violet decenolFR
herbal
alpha-amyl cinnamyl formateFL/FR
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
(E)-6-methyl-3-hepten-2-oneFL/FR
3-octanoneFL/FR
laevo-perillaldehydeFL/FR
honey
 phenethyl furoateFL/FR
melon
 melon heptenalFL/FR
3-octen-2-olFL/FR
(R)-1-octen-3-olFL/FR
1-octen-3-yl butyrateFL/FR
waxy
 methyl laurateFL/FR
(Z)-3-nonen-1-olFL/FR
 octyl isobutyrateFL/FR
woody
 louro brasileiro wood oilFR
 sabineneFL/FR
yeasty
2-octen-4-oneFL/FR
 
For Flavor
 
No flavor group found for these
alpha-amyl cinnamyl formateFL/FR
 benzyl disulfideFL
 bornyl formateFL/FR
isobutyl octanoateFL/FR
 coriander heptenolFL/FR
 earthy acetalFL/FR
 fern absolute 
 heptanal glyceryl acetalFL/FR
tris(methyl thio) methaneFL
(E)-6-methyl-3-hepten-2-oneFL/FR
6-methyl-3-hepten-2-oneFL/FR
 nonyl octanoateFL/FR
(E)-2-penten-1-olFL
2-pentyl-1-buten-3-oneFL
 phenethyl furoateFL/FR
2-phenyl propyl acetateFL/FR
aromatic
laevo-perillaldehydeFL/FR
balsamic
(E)-benzyl tiglateFL/FR
buttery
 butyl laevo-lactateFL/FR
camphoreous
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
caramellic
 methyl 2-furoateFL/FR
citrus
 valenceneFL/FR
creamy
 octyl isobutyrateFL/FR
dairy
 butyl lactateFL/FR
earthy
1-decen-3-olFL/FR
 difurfuryl sulfideFL
 mushroom absoluteFL/FR
1-nonen-3-olFL/FR
1,8-octane dithiolFL
1-octen-3-oneFL/FR
estery
 octyl propionateFL/FR
fatty
 dimethyl sulfoxideFL
(E,E)-2,4-heptadienalFL
fermented
 methyl thio isovalerateFL
floral
 methyl jasmonateFL/FR
fruity
 amyl formateFL/FR
 butyl 2-decenoateFL/FR
 dibenzyl etherFL/FR
2-phenyl propionaldehyde dimethyl acetalFL/FR
1-phenyl-2-pentanolFL/FR
isopropyl 2-methyl butyrateFL/FR
 tropical trithianeFL/FR
green
 geranium absoluteFL/FR
1-hepten-3-olFL/FR
(Z)-4-heptenal diethyl acetalFL/FR
(Z)-3-hexen-1-yl pyruvateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
(Z)-leaf acetalFL/FR
 linalool oxideFL/FR
 melon acetalFL/FR
 melon heptenalFL/FR
2-pentyl furanFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
 propylene glycol acetone ketalFL
(E,E)-sorbyl acetate 
 sorbyl acetateFL
lactonic
delta-heptalactoneFL/FR
mushroom
3-octanoneFL/FR
3-octen-2-olFL/FR
(R)-1-octen-3-olFL/FR
1-octen-3-olFL/FR
1-octen-3-yl butyrateFL/FR
musty
3-octanolFL/FR
oily
 olive oil absoluteFL/FR
sulfurous
1-(methyl thio)-2-butanoneFL
2-naphthyl mercaptanFL
vegetable
2-octen-4-oneFL/FR
waxy
(E)-2-decenalFL/FR
 methyl 10-undecenoateFL/FR
 methyl laurateFL/FR
 methyl undecylenateFL/FR
(Z)-3-nonen-1-olFL/FR
 octyl 2-furoateFL
 octyl acetateFL/FR
 octyl butyrateFL/FR
woody
 sabineneFL/FR
 
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Potential Uses:
 earthFR
 fungusFR
 gardeniaFR
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Occurrence (nature, food, other): note
 not found in nature
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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
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