hexyl 3-mercaptobutanoate, 796857-79-9

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CODE159068 CODE159068
Product(s):

Name:	hexyl 3-sulfanylbutanoate
CAS Number:	796857-79-9	3D/inchi
FDA UNII:	8YR6WE522M
XlogP3-AA:	3.10 (est)
Molecular Weight:	204.33280000
Formula:	C10 H20 O2 S
NMR Predictor:	Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments:
Specifications (Flavour Industry, 2005h). Racemate (EFFA, 2010a).

Category:flavoring agents

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

Google Scholar:	Search
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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:	1704 hexyl 3-mercaptobutanoate
DG SANTE Food Flavourings:	12.292 hexyl 3-mercaptobutanoate
FEMA Number:	4136 hexyl 3-mercaptobutanoate
FDA:	No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):	796857-79-9 ; HEXYL 3-MERCAPTOBUTANOATE

Physical Properties:

Appearance:	colorless to pale yellow clear liquid (est)
Assay:	98.00 to 100.00
Additional Assay Information:	racemate
Food Chemicals Codex Listed:	No
Specific Gravity:	0.94900 to 0.95500 @ 25.00 °C.
Pounds per Gallon - (est).:	7.897 to 7.947
Refractive Index:	1.45900 to 1.46500 @ 20.00 °C.
Boiling Point:	268.00 °C. @ 760.00 mm Hg
Boiling Point:	82.00 °C. @ 2.00 mm Hg
Vapor Pressure:	0.008000 mmHg @ 25.00 °C. (est)
Flash Point:	272.00 °F. TCC ( 133.33 °C. )
logP (o/w):	3.874 (est)
Soluble in:
	alcohol
	water, very slightly
	water, 29.87 mg/L @ 25 °C (est)
Insoluble in:
	water

Organoleptic Properties:

Odor Type: fruity

fruity spicy herbal

Odor Description:at 0.10 % in propylene glycol. fruity spicy herbal

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

Cosmetic Information:

None found

Suppliers:

Aston Chemical

For experimental / research use only.

Hexyl 3-mercaptobutanoate

Parchem

hexyl 3-mercaptobutanoate

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:
flavoring agents
Recommendation for hexyl 3-mercaptobutanoate usage levels up to:
	not for fragrance use.

Maximised Survey-derived Daily Intakes (MSDI-EU):		0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA):		0.01 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI):		320 (μg/person/day)
NOEL (No Observed Effect Level):		0.7 (mg/kg bw per 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: 22
Click here to view publication 22
		average usual ppm	average maximum ppm
baked goods:		-	-
beverages(nonalcoholic):		2.00000	8.00000
beverages(alcoholic):		4.00000	10.00000
breakfast cereal:		5.00000	10.00000
cheese:		-	-
chewing gum:		10.00000	20.00000
condiments / relishes:		-	-
confectionery froastings:		5.00000	10.00000
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		5.00000	10.00000
fruit ices:		2.00000	8.00000
gelatins / puddings:		2.00000	8.00000
granulated sugar:		-	-
gravies:		-	-
hard candy:		20.00000	50.00000
imitation dairy:		-	-
instant coffee / tea:		-	-
jams / jellies:		5.00000	10.00000
meat products:		-	-
milk products:		2.00000	5.00000
nut products:		-	-
other grains:		-	-
poultry:		-	-
processed fruits:		2.00000	10.00000
processed vegetables:		-	-
reconstituted vegetables:		-	-
seasonings / flavors:		-	-
snack foods:		-	-
soft candy:		5.00000	10.00000
soups:		-	-
sugar substitutes:		-	-
sweet sauces:		5.00000	10.00000

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):		-	-
Fats and oils, and fat emulsions (type water-in-oil) (02.0):		-	-
Edible ices, including sherbet and sorbet (03.0):		-	-
Processed fruit (04.1):		-	-
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2):		-	-
Confectionery (05.0):		-	-
Chewing gum (05.3):		-	-
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0):		-	-
Bakery wares (07.0):		-	-
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):		1.00000	5.00000
Foodstuffs intended for particular nutritional uses (13.0):		-	-
Non-alcoholic ("soft") beverages, excl. dairy products (14.1):		0.50000	5.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2):		-	-
Ready-to-eat savouries (15.0):		-	-
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):

Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 1 (FGE.91Rev1): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev3 (2011)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev5 (2012)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,�-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5
View page or View pdf

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EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :9964407

National Institute of Allergy and Infectious Diseases:Data

hexyl 3-sulfanylbutanoate

Chemidplus:0796857799

References:

	hexyl 3-sulfanylbutanoate
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	9964407
Pubchem (sid):	46060980

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):	HMDB32327
FooDB:	FDB009579
VCF-Online:	VCF Volatile Compounds in Food
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