4-methyl 4-mercaptopentan-2-one 1% solution

4-mercapto-4-methyl-2-pentanone 1% in pg

CAS: 19872-52-7 C6 H12 O S MW: 132.22584000 sulfurous

Identification

Name4-methyl 4-mercaptopentan-2-one 1% solution
IUPAC4-methyl-4-sulfanylpentan-2-one
CAS Number19872-52-7
EINECS243-386-8
FDA UNII9524RG5ZQL
Molecular FormulaC6 H12 O S
Molecular Weight132.22584000
MDL NumberMFCD00085208
Nikkaji NumberJ104.455I
CoE Number11500

Regulatory

JECFA Food Flavoring1293 4-mercapto-4-methyl-2-pentanone 1% in pg
DG SANTE Food Flavourings12.169 2-methyl-4-oxopentane-2-thiol 1% in pg
FEMA Number3997
FDANo longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF)19872-52-7 ; 4-MERCAPTO-4-METHYL-2-PENTANONE

Physical Properties

Appearance colorless clear liquid (est)
Assay 0.90 to 1.10
Food Chemicals Codex Listed No
Specific Gravity 1.03200 to 1.03700 @ 25.00 °C.
Pounds per Gallon - (est). 8.587 to 8.629
Refractive Index 1.43100 to 1.43700 @ 20.00 °C.
Boiling Point 181.65 °C. @ 760.00 mm Hg (est)
Vapor Pressure 0.843000 mmHg @ 25.00 °C. (est)
Flash Point 147.00 °F. TCC ( 63.70 °C. ) (est)
logP (o/w) 1.432 (est)
Soluble in alcohol

Organoleptic Properties

Odor Description
at 0.10 % in propylene glycol.
blackcurrant; somewhat green fruity "catty" odour in high dilution
Catty, Fruity, Sulphurous

Safety Information

European informationMost important hazard(s):
Oral/Parenteral ToxicityNot determined
Dermal ToxicityNot determined
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categoryflavor and fragrance agents
RIFM Fragrance Material Safety AssessmentSearch
Recommendation for 4-methyl 4-mercaptopentan-2-one 1% solution usage levels up to0.0500 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU)3.70 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA)0.02 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI)2.9 (μg/person/day)
Threshold of Concern90 (μg/person/day)
Structure ClassIII
baked goods5.00000
beverages(nonalcoholic)0.10000
beverages(alcoholic)0.50000
breakfast cereal0.10000
cheese-
chewing gum10.00000
condiments / relishes-
confectionery froastings0.50000
egg products-
fats / oils-
fish products-
frozen dairy2.00000
fruit ices1.00000
gelatins / puddings0.50000
granulated sugar-
gravies-
hard candy5.00000
imitation dairy-
instant coffee / tea0.20000
jams / jellies1.00000
meat products-
milk products0.10000
nut products-
other grains-
poultry-
processed fruits-
processed vegetables-
reconstituted vegetables-
seasonings / flavors-
snack foods-
soft candy1.00000
soups-
sugar substitutes-
sweet sauces-
Dairy products, excluding products of category 02.0 (01.0)0.00200
Fats and oils, and fat emulsions (type water-in-oil) (02.0)-
Edible ices, including sherbet and sorbet (03.0)0.00300
Processed fruit (04.1)-
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2)0.00300
Confectionery (05.0)0.01700
Chewing gum (05.3)0.03400
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0)0.00030
Bakery wares (07.0)0.01700
Meat and meat products, including poultry and game (08.0)0.00030
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)-
Foodstuffs intended for particular nutritional uses (13.0)-
Non-alcoholic ("soft") beverages, excl. dairy products (14.1)0.00030
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2)0.00200
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)-

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Potential Uses

FR citrus FR currant black currant FL fruit tropical fruit FR wine

Natural Occurrence

grapefruit juice wine white wine yuzu peel oil PbMd

Synonyms

cat ketone 1% in pg 2- mercapto-2-methylpentan-4-one 1% solution 4- mercapto-4-methyl-2-pentanone 1% in pg 4- mercapto-4-methyl-2-pentanone natural 4- mercapto-4-methyl-2-pentanone, 1% in PG natural mercapto-4-methylpentan-2-one 1% in pg 4- mercapto-4-methylpentan-2-one 1% in PG 4- mercapto-4-methylpentan-2-one 1% solution 4- methyl 4-mercaptopentan-2-one (1% in propylene glycol) 4- methyl 4-mercaptopentan-2-one 1% in propylene glycol 4- methyl-4-mercapto-2-pentanone 4- methyl-4-mercaptopentan-2-one 4- methyl-4-mercaptopentan-2-one 1% in pg 4- methyl-4-mercaptopentan-2-one neat 4- methyl-4-mercaptopentan-2-one pure 2- methyl-4-oxopentane-2-thiol 1% in pg 4- methyl-4-sulfanylpentan-2-one 1% solution 4- methyl-4-thiolpentan-2-one 1% solution methylmercaptopentanone pentan-2-one, 4-mercapto-4-methyl- 1% solution 2- pentanone, 4-mercapto-4-methyl- 1% solution PubMed: Simple Quantitative Determination of Potent Thiols at Ultratrace Levels in Wine by Derivatization and High-Performance Liquid Chromatography-Tandem Mass Spectrometry (HPLC-MS/MS) Analysis. PubMed: Development of a new stir bar sorptive extraction method for the determination of medium-level volatile thiols in wine. PubMed: Development of a routine analysis of 4-mercapto-4-methylpentan-2-one in wine by stable isotope dilution assay and mass tandem spectrometry. PubMed: Direct accurate analysis of cysteinylated and glutathionylated precursors of 4-mercapto-4-methyl-2-pentanone and 3-mercaptohexan-1-ol in must by ultrahigh performance liquid chromatography coupled to mass spectrometry. PubMed: Ethyl propiolate derivatisation for the analysis of varietal thiols in wine. PubMed: Influence of volatile thiols in the development of blackcurrant aroma in red wine. PubMed: Sensory and chemical characterisation of the aroma of Prieto Picudo rosé wines: The differential role of autochthonous yeast strains on aroma profiles. PubMed: Volatile compounds responsible for aroma of Jutrzenka liquer wine. PubMed: The yeast IRC7 gene encodes a β-lyase responsible for production of the varietal thiol 4-mercapto-4-methylpentan-2-one in wine. PubMed: Engineering Saccharomyces cerevisiae to release 3-Mercaptohexan-1-ol during fermentation through overexpression of an S. cerevisiae Gene, STR3, for improvement of wine aroma. PubMed: Straightforward synthesis of deuterated precursors to demonstrate the biogenesis of aromatic thiols in wine. PubMed: Evolution of S-cysteinylated and S-glutathionylated thiol precursors during oxidation of Melon B. and Sauvignon blanc musts. PubMed: Validation of a nanoliquid chromatography-tandem mass spectrometry method for the identification and the accurate quantification by isotopic dilution of glutathionylated and cysteinylated precursors of 3-mercaptohexan-1-ol and 4-mercapto-4-methylpentan-2-one in white grape juices. PubMed: New factor characterizing the in-mouth release of odorants (volatile thiols): compositional changes in odorants exhaled from the human nose during drinking. PubMed: Impact of oxygen dissolved at bottling and transmitted through closures on the composition and sensory properties of a Sauvignon Blanc wine during bottle storage. PubMed: Selective preconcentration of volatile mercaptans in small SPE cartridges: quantitative determination of trace odor-active polyfunctional mercaptans in wine. PubMed: Novel character impact compounds in Yuzu (Citrus junos Sieb. ex Tanaka) peel oil. PubMed: The influence of yeast on the aroma of Sauvignon Blanc wine. PubMed: First identification of 4-S-glutathionyl-4-methylpentan-2-one, a potential precursor of 4-mercapto-4-methylpentan-2-one, in Sauvignon Blanc juice. PubMed: Improved solid-phase extraction procedure for the isolation and in-sorbent pentafluorobenzyl alkylation of polyfunctional mercaptans. Optimized procedure and analytical applications. PubMed: Comparison of 4-Mercapto-4-methylpentan-2-one contents in hop cultivars from different growing regions. PubMed: Engineering volatile thiol release in Saccharomyces cerevisiae for improved wine aroma. PubMed: Quantitative determination of wine polyfunctional mercaptans at nanogram per liter level by gas chromatography-negative ion mass spectrometric analysis of their pentafluorobenzyl derivatives. PubMed: Modulation of volatile sulfur compounds by wine yeast. PubMed: Occurrence of polyfunctional thiols in fresh lager beers. PubMed: Automated analysis of 2-methyl-3-furanthiol and 3-mercaptohexyl acetate at ng L(-1) level by headspace solid-phase microextracion with on-fibre derivatisation and gas chromatography-negative chemical ionization mass spectrometric determination. PubMed: Influence of fermentation temperature on volatile thiols concentrations in Sauvignon blanc wines. PubMed: Genetic determinants of volatile-thiol release by Saccharomyces cerevisiae during wine fermentation. PubMed: Influence of manufacturing conditions and crop season on the formation of 4-mercapto-4-methyl-2-pentanone in Japanese green tea (sen-cha). PubMed: Variation in 4-mercapto-4-methyl-pentan-2-one release by Saccharomyces cerevisiae commercial wine strains. PubMed: Characterization of the aroma of a wine from maccabeo. Key role played by compounds with low odor activity values. PubMed: Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium quality spanish aged red wines. PubMed: Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues. PubMed: Quantitative determination of sulfur-containing wine odorants at sub parts per billion levels. 2. Development and application of a stable isotope dilution assay. PubMed: Identification of potent odorants in different green tea varieties using flavor dilution technique. PubMed: Aroma composition changes in early season grapefruit juice produced from thermal concentration. PubMed: Evaluation of key aroma compounds in hand-squeezed grapefruit juice (Citrus paradisi Macfayden) by quantitation and flavor reconstitution experiments. PubMed: Measuring the aromatic potential of Vitis vinifera L. Cv. Sauvignon blanc grapes by assaying S-cysteine conjugates, precursors of the volatile thiols responsible for their varietal aroma. PubMed: Identification of potent odorants in Japanese green tea (Sen-cha). PubMed: Odor similarity between stress-inducing odorants in wistar rats. PubMed: Catty odours in food: confirmation of the identity of 4-mercapto-4-methylpentan-2-one by GC-MS.