3-oxooctanoic acid glyceride

emulsifiers, flavoring agents

2D:
3D:
CAS Number:	91052-68-5
ECHA EC Number:	293-230-8
FDA UNII:	743960W5WQ
CoE Number:	10654
Category:	emulsifiers, flavoring agents
IUPAC Name:	3-oxooctanoic acid glyceride
InChI :	InChI=1/C11H20O5/c1-2-3-4-5-9(13)6-11(15)16-8-10(14)7-12/h10,12,14H,2-8H2,1H3
Std.InChI:	InChI=1S/C11H20O5/c1-2-3-4-5-9(13)6-11(15)16-8-10(14)7-12/h10,12,14H,2-8H2,1H3
InChIKey :	AQPODRTVXLAKPE-UHFFFAOYAJ
Std.InChIKey:	AQPODRTVXLAKPE-UHFFFAOYSA-N
SMILES :	OCC(O)COC(=O)CC(=O)CCCCC
Molar Refractivity :	57.84 ± 0.3 cm3 (est)
Parachor :	530.4 ± 4.0 cm3 (est)
Index of Refraction :	1.473 ± 0.02 (est)
Surface Tension :	43.8 ± 3.0 dyne/cm (est)
Density :	1.126 ± 0.06 g/cm3 (est)
Polarizability :	22.93 ± 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
PubMed:	Search
NCBI:	Search
JECFA Food Flavoring:	911 3-oxooctanoic acid glyceride
DG SANTE Food Flavourings:	09.556 3-oxooctanoic acid glyceride
FEMA Number:	3771 3-oxooctanoic acid glyceride
FDA:	No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):	128331-48-6 ; 3-OXOOCTANOIC ACID GLYCERIDE

Physical Properties:

Appearance:	white to pale yellow solid fatty flakes (est)
Assay:	95.00 to 100.00
Food Chemicals Codex Listed:	No
Melting Point:	49.00 to 52.00 °C. @ 760.00 mm Hg
Boiling Point:	372.00 to 374.00 °C. @ 760.00 mm Hg
Acid Value:	2.00 max. KOH/g
Flash Point:	286.00 °F. TCC ( 141.11 °C. )
logP (o/w):	0.554 (est)
Soluble in:
	alcohol, slightly
	oils
	water, 5.824e+004 mg/L @ 25 °C (est)
Insoluble in:
	water

Cosmetic Information:

None found

Suppliers:

Parchem

3-oxooctanoic acid glyceride

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:
emulsifiers, flavoring agents
Recommendation for 3-oxooctanoic acid glyceride usage levels up to:
	not for fragrance use.

Maximised Survey-derived Daily Intakes (MSDI-EU):		29.00 (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: 15
Click here to view publication 15
		average usual ppm	average maximum ppm
baked goods:		-	10.00000
beverages(nonalcoholic):		-	-
beverages(alcoholic):		-	-
breakfast cereal:		-	-
cheese:		-	-
chewing gum:		-	-
condiments / relishes:		-	-
confectionery froastings:		-	-
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		-	-
fruit ices:		-	-
gelatins / puddings:		-	-
granulated sugar:		-	-
gravies:		-	-
hard candy:		-	-
imitation dairy:		-	50.00000
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)
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EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

National Institute of Allergy and Infectious Diseases:Data

2,3-dihydroxypropyl 3-oxooctanoate

Chemidplus:0091052685

3-oxooctanoate; propane-1,2,3-triol

Chemidplus:0128331486

References:

	2,3-dihydroxypropyl 3-oxooctanoate
NIST Chemistry WebBook:	Search Inchi
Pubchem (sid):	3786918
	3-oxooctanoate; propane-1,2,3-triol
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	25080121
Pubchem (sid):	135285011

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):	HMDB39845
FooDB:	FDB019500
FDA Listing of Food Additive Status:	View
ChemSpider:	View