heptanal cyclic acetal with glycerol

flavor and fragrance agents

2D:
3D:
CAS Number:	72854-42-3
ECHA EC Number:	276-947-0
FDA UNII:	5I30XVD432
CoE Number:	2016
Category:	flavor and fragrance agents
IUPAC Name:	heptanal cyclic acetal with glycerol
InChI :	InChI=1/C10H20O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h11H,2-9H2,1H3
Std.InChI:	InChI=1S/C10H20O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h11H,2-9H2,1H3
InChIKey :	RTVRNOZYRASYKB-UHFFFAOYAN
Std.InChIKey:	RTVRNOZYRASYKB-UHFFFAOYSA-N
SMILES :	CCCCCCCOCC(=O)CO
Molar Refractivity :	51.68 ± 0.3 cm3 (est)
Parachor :	471.4 ± 4.0 cm3 (est)
Index of Refraction :	1.443 ± 0.02 (est)
Surface Tension :	34.4 ± 3.0 dyne/cm (est)
Density :	0.967 ± 0.06 g/cm3 (est)
Polarizability :	20.49 ± 0.5 10-24cm3 (est)

US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:

Google Scholar:	Search
Google Books:	Search
Google Scholar: with word "volatile"	Search
Google Scholar: with word "flavor"	Search
Google Scholar: with word "odor"	Search
Perfumer and Flavorist:	Search
Google Patents:	Search
US Patents:	Search
EU Patents:	Search
Pubchem Patents:	Search
PubMed:	Search
NCBI:	Search
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.

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

Organoleptic Properties:

earthy fungal green oily sweet

Cosmetic Information:

None found

Suppliers:

Chemical Sources Association

Need This Item for Flavor/Food?: You can contact the Chemical Sources Association

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 ppm	average 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

Cancer Citations:Search

Toxicology Citations:Search

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

References:

	1-heptoxy-3-hydroxypropan-2-one
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	175220
Pubchem (sid):	135154042

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

Potential Blenders and core components :

For Odor

balsamic

(E)-

benzyl tiglate
FL/FR

bornyl formate
FL/FR

citrus

valencene
FL/FR

coconut

delta-

heptalactone
FL/FR

earthy

dibenzyl ether
FL/FR

heptanal glyceryl acetal
FL/FR

methyl undecylenate
FL/FR

mushroom absolute
FL/FR

nonen-3-ol
FL/FR

octanol
FL/FR

octen-3-ol
FL/FR

octen-3-one
FL/FR

fatty

(E)-2-

decenal
FL/FR

methyl 10-undecenoate
FL/FR

fermented

butyl laevo-lactate
FL/FR

floral

6,8-

dimethyl-2-nonanol
FR

gardenia pentyl acetate
FR

herbal pyran
FR

jasmopyrane (Givaudan)
FR

linalool oxide
FL/FR

methyl jasmonate
FL/FR

nonyl octanoate
FL/FR

octyl acetate
FL/FR

phenethyl butyl ether
FR

phenyl propionaldehyde dimethyl acetal
FL/FR

phenyl propionaldehyde ethylene glycol acetal
FR

phenyl propyl acetate
FL/FR

fruity

amyl formate
FL/FR

butyl 2-decenoate
FL/FR

iso

butyl octanoate
FL/FR

nerolidyl isobutyrate
FR

octyl butyrate
FL/FR

octyl propionate
FL/FR

pentyl furan
FL/FR

iso

propyl 2-methyl butyrate
FL/FR

tropical trithiane
FL/FR

fungal

decen-3-ol
FL/FR

fungus fragrance
FR

methyl 2-furoate
FL/FR

green

butyl lactate
FL/FR

coriander heptenol
FL/FR

earthy acetal
FL/FR

geranium absolute
FL/FR

hepten-3-ol
FL/FR

(Z)-4-

heptenal diethyl acetal
FL/FR

(Z)-3-

hexen-1-yl pyruvate
FL/FR

(Z)-3-

hexen-1-yl tiglate
FL/FR

(Z)-

leaf acetal
FL/FR

melon acetal
FL/FR

2-(2-

methyl allyl oxy) heptane
FR

methyl-3-hepten-2-one
FL/FR

olive oil absolute
FL/FR

phenyl acetaldehyde dimethyl acetal
FL/FR

phenyl-2-pentanol
FL/FR

privet dioxane
FR

violet decenol
FR

herbal

alpha-

amyl cinnamyl formate
FL/FR

hydroxydihydrotheaspirane (mixture of isomers)
FL/FR

(E)-6-

methyl-3-hepten-2-one
FL/FR

octanone
FL/FR

laevo-

perillaldehyde
FL/FR

honey

phenethyl furoate
FL/FR

melon

melon heptenal
FL/FR

mushroom

octen-2-ol
FL/FR

(R)-1-

octen-3-ol
FL/FR

octen-3-yl butyrate
FL/FR

waxy

methyl laurate
FL/FR

(Z)-3-

nonen-1-ol
FL/FR

octyl isobutyrate
FL/FR

woody

louro brasileiro wood oil
FR

sabinene
FL/FR

yeasty

octen-4-one
FL/FR

For Flavor

No flavor group found for these

alpha-

amyl cinnamyl formate
FL/FR

benzyl disulfide
FL

bornyl formate
FL/FR

iso

butyl octanoate
FL/FR

coriander heptenol
FL/FR

earthy acetal
FL/FR

heptanal glyceryl acetal
FL/FR

tris(

methyl thio) methane
FL

methyl-3-hepten-2-one
FL/FR

(E)-6-

methyl-3-hepten-2-one
FL/FR

nonyl octanoate
FL/FR

(E)-2-

penten-1-ol
FL

pentyl-1-buten-3-one
FL

phenethyl furoate
FL/FR

phenyl propyl acetate
FL/FR

aromatic

laevo-

perillaldehyde
FL/FR

balsamic

(E)-

benzyl tiglate
FL/FR

buttery

butyl laevo-lactate
FL/FR

camphoreous

hydroxydihydrotheaspirane (mixture of isomers)
FL/FR

caramellic

methyl 2-furoate
FL/FR

citrus

valencene
FL/FR

creamy

octyl isobutyrate
FL/FR

earthy

decen-3-ol
FL/FR

difurfuryl sulfide
FL

mushroom absolute
FL/FR

nonen-3-ol
FL/FR

1,8-

octane dithiol
FL

octen-3-one
FL/FR

estery

octyl propionate
FL/FR

fatty

dimethyl sulfoxide
FL

(E,E)-2,4-

heptadienal
FL

fermented

methyl thio isovalerate
FL

floral

methyl jasmonate
FL/FR

fruity

amyl formate
FL/FR

butyl 2-decenoate
FL/FR

dibenzyl ether
FL/FR

phenyl propionaldehyde dimethyl acetal
FL/FR

phenyl-2-pentanol
FL/FR

iso

propyl 2-methyl butyrate
FL/FR

tropical trithiane
FL/FR

green

butyl lactate
FL/FR

geranium absolute
FL/FR

hepten-3-ol
FL/FR

(Z)-4-

heptenal diethyl acetal
FL/FR

(Z)-3-

hexen-1-yl pyruvate
FL/FR

(Z)-3-

hexen-1-yl tiglate
FL/FR

(Z)-

leaf acetal
FL/FR

linalool oxide
FL/FR

melon acetal
FL/FR

melon heptenal
FL/FR

pentyl furan
FL/FR

phenyl acetaldehyde dimethyl acetal
FL/FR

propylene glycol acetone ketal
FL

sorbyl acetate
FL

lactonic

delta-

heptalactone
FL/FR

mushroom

octanone
FL/FR

octen-2-ol
FL/FR

octen-3-ol
FL/FR

(R)-1-

octen-3-ol
FL/FR

octen-3-yl butyrate
FL/FR

musty

octanol
FL/FR

oily

olive oil absolute
FL/FR

sulfurous

1-(

methyl thio)-2-butanone
FL

naphthyl mercaptan
FL

vegetable

octen-4-one
FL/FR

waxy

(E)-2-

decenal
FL/FR

methyl 10-undecenoate
FL/FR

methyl laurate
FL/FR

methyl undecylenate
FL/FR

(Z)-3-

nonen-1-ol
FL/FR

octyl 2-furoate
FL

octyl acetate
FL/FR

octyl butyrate
FL/FR

woody

sabinene
FL/FR

Potential Uses:

FR	earth
FR	fungus
FR	gardenia

Occurrence (nature, food, other):

not found in nature

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

Articles:

None found yet. Try the PubMed Search.

CONTENTS

EU/US Properties Organoleptic EU/US Suppliers Safety Safety in use Safety reference References Other Blenders Uses Occurrence Synonyms Articles