(±)-2-mercapto-5-methylheptan-4-one

General Material Information

Preferred name	(±)-2-mercapto-5-methylheptan-4-one
Trivial Name	5-methyl-2-sulfanyl-4-heptanone
Short Description	4-heptanone, 2-mercapto-5-methyl-
Formula	C8 H16 O S
CAS Number	1416051-88-1
FEMA Number	4779
FDA UNII	ION6Z9RT3U
Beilstein Number	26910448
xLogP3-AA	2.00 (est)
NMR Predictor	External link
FDA Patent	No longer provide for the use of these seven synthetic flavoring substances
Synonyms	4-heptanone, 2-mercapto-5-methyl- (±)-2-mercapto-5-methyl heptan-4-one (±)-5-methyl-2-sulfanyl heptan-4-one 5-methyl-2-sulfanyl-4-heptanone (±)-5-methyl-2-sulfanylheptan-4-one

(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
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View

Material listed in food chemical codex	No
Molecular weight	160.27972412109
Solubility
water, 1292 mg/L @ 25 °C (est)	Yes

Odor Type: Tropical
gassy, tropical, grapefruit, grape
General comment	At 0.01 % in ethyl alcohol. gassy, tropical, grapefruit, muscat grape, grapes on the vine
Flavor Type: Earthy
mushroom, meaty, roasted, nutty, toasted, hazelnut
General comment	At 20.00 ppb in water. mushroom, meaty, roasted, nutty, toasted, and hazelnut


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:
flavoring agents
Recommendation for (±)-2-mercapto-5-methylheptan-4-one usage levels up to:
	not for fragrance use.

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: 27
Click here to view publication 27
		average usual ppm	average maximum ppm
baked goods:		0.03000	0.10000
beverages(nonalcoholic):		0.01000	0.10000
beverages(alcoholic):		0.02000	0.10000
breakfast cereal:		0.03000	0.10000
cheese:		-	-
chewing gum:		0.10000	0.20000
condiments / relishes:		0.01000	0.10000
confectionery froastings:		0.05000	0.10000
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		0.05000	0.10000
fruit ices:		0.00500	0.05000
gelatins / puddings:		0.03000	0.10000
granulated sugar:		-	-
gravies:		0.01000	0.10000
hard candy:		0.10000	0.20000
imitation dairy:		-	-
instant coffee / tea:		-	-
jams / jellies:		-	-
meat products:		-	-
milk products:		-	-
nut products:		-	-
other grains:		-	-
poultry:		-	-
processed fruits:		0.02000	0.10000
processed vegetables:		-	-
reconstituted vegetables:		-	-
seasonings / flavors:		0.00500	0.20000
snack foods:		0.01000	0.10000
soft candy:		0.05000	0.10000
soups:		0.03000	0.10000
sugar substitutes:		-	-
sweet sauces:		0.03000	0.10000

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :86723329

National Institute of Allergy and Infectious Diseases:Data

5-methyl-2-sulfanyl-4-heptanone

Chemidplus:1416051881