methionyl hexanoate, 906079-63-8

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CODE159723 CODE159723
Product(s):
13-71850 3-(METHYLTHIO)PROPYL HEXANOATE

R C Treatt and Co Ltd

Innovative ingredient solutions
World-leading innovative ingredient solutions provider for the flavour, fragrance and FMCG industries.
We offer innovative and trend-setting product concepts for our customers, collaborating with them to create true value for their products.
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CODE159723 CODE159723
Product(s):
Methionyl hexanoate Kosher

CAS Number:	906079-63-8	3D/inchi
FDA UNII:	WTB5202V59
XlogP3-AA:	3.00 (est)
Molecular Weight:	204.33280000
Formula:	C10 H20 O2 S
NMR Predictor:	Predict (works with chrome, Edge or firefox)

Category:flavoring agents

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
JECFA Food Flavoring:	1941 3-(methylthio)propyl hexanoate
DG SANTE Food Flavourings:	12.299 3-(methylthio)propyl hexanoate
FEMA Number:	4436 3-(methylthio)propyl hexanoate
FDA:	No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):	906079-63-8 ; 3-(METHYLTHIO)PROPYL HEXANOATE

Physical Properties:

Appearance:	colorless to pale yellow clear liquid (est)
Assay:	98.00 to 100.00
Food Chemicals Codex Listed:	No
Specific Gravity:	0.91500 to 0.99800 @ 25.00 °C.
Pounds per Gallon - (est).:	7.614 to 8.304
Refractive Index:	1.44800 to 1.46800 @ 20.00 °C.
Boiling Point:	271.00 °C. @ 760.00 mm Hg
Vapor Pressure:	0.004000 mmHg @ 25.00 °C. (est)
Flash Point:	246.00 °F. TCC ( 119.20 °C. ) (est)
logP (o/w):	3.425 (est)
Soluble in:
	alcohol
	water, 51.27 mg/L @ 25 °C (est)
Insoluble in:
	water

Organoleptic Properties:

Odor Description:onion fruity

Odor and/or flavor descriptions from others (if found).

Cosmetic Information:

None found

Suppliers:

Carbosynth

For experimental / research use only.

Methionyl Hexanoate

Penta International

3-(METHYLTHIO)PROPYL HEXANOATE

R C Treatt & Co Ltd

Methionyl hexanoate

Kosher

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:
flavoring agents
Recommendation for methionyl hexanoate usage levels up to:
	not for fragrance use.

Maximised Survey-derived Daily Intakes (MSDI-EU):		0.061 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI):		1100 (μg/person/day)
Threshold of Concern:		1800 (μg/person/day)
Structure Class:		I
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: 24
Click here to view publication 24
		average usual ppm	average maximum ppm
baked goods:		1.00000	5.00000
beverages(nonalcoholic):		1.00000	5.00000
beverages(alcoholic):		2.00000	10.00000
breakfast cereal:		1.00000	5.00000
cheese:		1.00000	10.00000
chewing gum:		5.00000	20.00000
condiments / relishes:		1.00000	10.00000
confectionery froastings:		1.00000	5.00000
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		1.00000	5.00000
fruit ices:		-	-
gelatins / puddings:		1.00000	5.00000
granulated sugar:		-	-
gravies:		-	-
hard candy:		2.00000	5.00000
imitation dairy:		-	-
instant coffee / tea:		-	-
jams / jellies:		-	-
meat products:		1.00000	5.00000
milk products:		-	-
nut products:		-	-
other grains:		-	-
poultry:		-	-
processed fruits:		-	-
processed vegetables:		1.00000	10.00000
reconstituted vegetables:		1.00000	10.00000
seasonings / flavors:		1.00000	100.00000
snack foods:		2.00000	10.00000
soft candy:		2.00000	5.00000
soups:		1.00000	10.00000
sugar substitutes:		-	-
sweet sauces:		1.00000	5.00000

Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
		average usage mg/kg	maximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0):		2.00000	15.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0):		-	-
Edible ices, including sherbet and sorbet (03.0):		1.00000	5.00000
Processed fruit (04.1):		2.00000	20.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2):		2.00000	20.00000
Confectionery (05.0):		9.00000	35.00000
Chewing gum (05.3):		-	-
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0):		1.00000	5.00000
Bakery wares (07.0):		3.00000	15.00000
Meat and meat products, including poultry and game (08.0):		1.00000	5.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0):		-	-
Eggs and egg products (10.0):		-	-
Sweeteners, including honey (11.0):		-	-
Salts, spices, soups, sauces, salads, protein products, etc. (12.0):		3.00000	115.00000
Foodstuffs intended for particular nutritional uses (13.0):		-	-
Non-alcoholic ("soft") beverages, excl. dairy products (14.1):		1.00000	5.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2):		2.00000	10.00000
Ready-to-eat savouries (15.0):		1.00000	10.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0):		-	-

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):

Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :46779102

National Institute of Allergy and Infectious Diseases:Data

3-(methylsulfanyl)propyl hexanoate

Chemidplus:0906079638

References:

	3-(methylsulfanyl)propyl hexanoate
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	46779102
Pubchem (sid):	163642863

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
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View
FAO:	3-(Methylthio)propyl hexanoate

Potential Blenders and core components note

None Found

Potential Uses:

None Found

Occurrence (nature, food, other):note

passion fruit yellow
Search Trop Picture

Synonyms:

	hexanoic acid 3-(methyl thio) propyl ester
	hexanoic acid 3-(methylthio)propyl ester
	hexanoic acid, 3-(methylthio)propyl ester
	methionyl hexanoate, experimental
3-(	methyl sulfanyl) propyl hexanoate
3-(	methyl thio) propyl hexanoate
3-(	methylsulfanyl)propyl hexanoate
3-(	methylthio)propyl hexanoate

Articles:

PubMed:Heavy sulphur compounds, higher alcohols and esters production profile of Hanseniaspora uvarum and Hanseniaspora guilliermondii grown as pure and mixed cultures in grape must.

PubMed:Investigation of volatiles in Charentais cantaloupe melons (Cucumis melo Var. cantalupensis). Characterization of aroma constituents in some cultivars.

Notes:

None found

methionyl hexanoate 3-(methylthio)propyl hexanoate

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methionyl hexanoate
3-(methylthio)propyl hexanoate