5-mercapto-5-methyl-3-hexanone

General Material Information

Preferred name	5-mercapto-5-methyl-3-hexanone
Trivial Name	5-Mercapto-5-methyl-3-hexanone
Short Description	sauvignone 100 (Takasago)
Formula	C7 H14 O S
CAS Number	851768-51-9
FEMA Number	4769
FDA UNII	O8EKS05EQV
xLogP3-AA	1.30 (est)
NMR Predictor	External link
FDA Patent	No longer provide for the use of these seven synthetic flavoring substances
Synonyms	3-hexanone, 5-mercapto-5-methyl- 5-methyl-5-sulfanyl-3-hexanone 5-methyl-5-sulfanylhexan-3-one sauvignone 100 (Takasago) 3-Hexanone, 5-mercapto-5-methyl-

(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
HMDB (The Human Metabolome Database):	Search
ChemSpider:	View

Material listed in food chemical codex	No
Molecular weight	146.25277709961
Specific gravity	@ 25 °C
Pounds per Gallon	9.428 to 9.511
Refractive Index	1.439 to 1.445 @ 20 °C
Vapor Pressure	0.353 mmHg @ 25 °C
Flash Point TCC Value	74 °C TCC
logP (o/w)	1.764 est
Solubility
alcohol	Yes
water, 3651 mg/L @ 25 °C (est)	Yes
water	No

Odor Type: Sulfurous
sulfurous, currant bud black currant bud, fruit tropical fruit, peach, apricot, plum, guava, citrus
Odor strength	high , recommend smelling in a 0.10 % solution or less
Substantivity	22 hour(s) at 100.00 %
Luebke, William tgsc, (2021)	At 100.00 ppm in triethyl citrate. sulfurous black currant bud tropical fruit peach apricot plum guava citrus
Flavor Type: Sulfurous
sulfurous, green, tropical, currant bud black currant bud, peach, apricot, passion fruit, melon rind
Luebke, William tgsc, (2021)	Sulfurous green tropical black currant bud peach apricot passion fruit melon rind


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

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

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: 26
Click here to view publication 26
	average usual ppm	average maximum ppm
baked goods:	2.50000	5.00000
beverages(nonalcoholic):	0.10000	0.50000
beverages(alcoholic):	0.30000	2.50000
breakfast cereal:	0.10000	0.30000
cheese:	0.30000	0.50000
chewing gum:	5.00000	10.00000
condiments / relishes:	0.30000	0.50000
confectionery froastings:	0.30000	2.50000
egg products:	0.30000	0.50000
fats / oils:	-	-
fish products:	0.30000	0.50000
frozen dairy:	1.00000	10.00000
fruit ices:	0.50000	5.00000
gelatins / puddings:	0.30000	2.50000
granulated sugar:	-	-
gravies:	0.10000	1.00000
hard candy:	0.50000	2.50000
imitation dairy:	-	-
instant coffee / tea:	0.10000	1.00000
jams / jellies:	0.50000	2.50000
meat products:	0.30000	0.50000
milk products:	0.10000	0.50000
nut products:	-	-
other grains:	-	-
poultry:	0.30000	0.50000
processed fruits:	-	-
processed vegetables:	0.30000	0.50000
reconstituted vegetables:	-	-
seasonings / flavors:	0.30000	0.50000
snack foods:	0.30000	0.50000
soft candy:	0.50000	2.50000
soups:	0.30000	0.50000
sugar substitutes:	-	-
sweet sauces:	0.30000	0.50000

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA Substance Registry Services (TSCA):851768-51-9

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :11332546

National Institute of Allergy and Infectious Diseases:Data

5-methyl-5-sulfanylhexan-3-one

Chemidplus:0851768519