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3-mercapto-2-pentanone

General Material Information

Preferred name 3-mercapto-2-pentanone
Trivial Name 3-sulfanylpentan-2-one
Short Description 3-mercaptopentan-2-one
Formula C5 H10 O S
CAS Number 67633-97-0
CAS Number 67633-97-0 (R)
CAS Number 67633-97-0 (S)
FEMA Number 3300
Flavis Number 12.031
ECHA Number 266-799-5
FDA UNII QI84S5GN0K
Nikkaji Number J333.236E
MDL MFCD02093290
COE Number 2327
xLogP3-AA 1.20 (est)
NMR Predictor External link
JECFA Food Flavoring 560 3-mercapto-2-pentanone
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 67633-97-0 ; 3-MERCAPTO-2-PENTANONE
Synonyms
  • 3-mercapto-2-penanone
  • 3-mercapto-2-pentanone 10% in PG
  • 3-mercapto-2-pentanone natural 5% in ethyl alcohol
  • 3-mercapto-2-pentanone natural 5% in propylene glycol
  • 3-mercapto-2-pentanone neat
  • 3-mercaptopentan-2-one
  • 3-mercaptopentanone
  • pentan-2-one, 3-mercapto-
  • 2-pentanone, 3-mercapto-
  • 3-sulfanylpentan-2-one

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

3-sulfanylpentan-2-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:67633-97-0
Pubchem (cid):62237
Pubchem (sid):135020549
Flavornet:67633-97-0
(3R)-3-sulfanylpentan-2-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:67633-97-0
Pubchem (cid):7364121
Pubchem (sid):44306850
(3S)-3-sulfanylpentan-2-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:67633-97-0
Pubchem (cid):7364119
Pubchem (sid):44306848
Publications by Google Patents
Sulfur compounds for enhancing coffee aroma and resultant products containing same
Publications by PubMed
Identification of muscadine wine sulfur volatiles: pectinase versus skin-contact maceration.
Assessment of the aroma impact of major odor-active thiols in pan-roasted white sesame seeds by calculation of odor activity values.
Identification of 5-hydroxy-3-mercapto-2-pentanone in the maillard reaction of thiamine, cysteine, and xylose.
The chemical characterization of the aroma of dessert and sparkling white wines (Pedro Ximénez, Fino, Sauternes, and Cava) by gas chromatography-olfactometry and chemical quantitative analysis.
Effect of pH on the Maillard reaction of [13C5]xylose, cysteine, and thiamin.
Optimization of a procedure for the selective isolation of some powerful aroma thiols. Development and validation of a quantitative method for their determination in wine.
Sensory and chemical characterization of the aroma of a white wine made with Devín grapes.
Formation of aroma compounds from ribose and cysteine during the Maillard reaction.
Characterization of the aroma of a meatlike process flavoring from soybean-based enzyme-hydrolyzed vegetable protein.
Characterization of the most odor-active compounds of Iberian ham headspace.

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):HMDB34896
FooDB:FDB013472
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:3-Mercapto-2-pentanone

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 118.19889831543
Boiling Point 160 to 165°C @ 760 mm Hg
Vapor Pressure 2.743 mmHg @ 25 °C
Vapor Density 4.1
Flash Point TCC Value 50 °C TCC
logP (o/w) 1.383 est
Solubility
alcohol Yes
water, 3.026e+004 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, metallic, roasted, onion, horseradish, potato, alliaceous, catty, nutty, hazelnut, savory, meaty roasted meaty, fruit tropical fruit, grapefruit
General comment At 0.10 % in propylene glycol. sulfurous metallic roasted onion horseradish potato
Mosciano, Gerard P&F 26, No. 5, 68, (2001) At 0.10 % in triacetin. Intense sulfurous, alliaceous and catty. It has nutty hazelnut note with savory roasted meaty nuances. It has faint nuances of tropical fruits and grapefruit
Flavor Type: Alliaceous
alliaceous, sulfurous, onion, savory, meaty roasted meaty
Mosciano, Gerard P&F 26, No. 5, 68, (2001) At 0.02 - 0.20 ppm. Intense alliaceous, sulfurous, onion with full bodied savory notes of roasted meat
Used in liver, meat & savoury flavors. Bloody
Used in bakery, cereals, meat and dairy products, soups and sauces at 0.2ppm. Council of Europe limits: Foods: (0.3 ppm); Beverages (0.3 ppm). Meaty

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
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:
gavage-mouse LD50 [sex: M,F] M:540.00 F:455 mg/kg
(Shellenberger, 1971b)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 3-mercapto-2-pentanone usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (μg/capita/day)
NOEL (No Observed Effect Level): 1.9 (mg/kg bw per 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: 5
Click here to view publication 5
average usual ppmaverage maximum ppm
baked goods: -0.20000
beverages(nonalcoholic): -0.20000
beverages(alcoholic): --
breakfast cereal: -0.20000
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -0.20000
hard candy: -0.20000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -0.20000
milk products: -0.20000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -0.20000
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 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf

Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): 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 8, Revision 3 (FGE.08Rev3): 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 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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):67633-97-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :62237
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1224
WGK Germany:3
3-sulfanylpentan-2-one
Chemidplus:0067633970
(3R)-3-sulfanylpentan-2-one
(3S)-3-sulfanylpentan-2-one