4-methyl 4-mercaptopentan-2-one 1% solution
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IUPAC name :4-methyl-4-sulfanylpentan-2-one
InChI :InChI=1/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChIKey :QRNZMFDCKKEPSX-UHFFFAOYAK
SMILES :CC(=O)CC(C)(C)S
cas number :19872-52-7
% from :1.00%
(EINECS) number :243-386-8
fema number :3997
coe number :11500
jecfa number :1293
fl. number :12.169
molar refractivity :37.73 ± 0.3 cm3
parachor :322.8 ± 4.0 cm3
index of refraction :1.456 ± 0.02
surface tension :29.2 ± 3.0 dyne/cm
density :0.952 ± 0.06 g/cm3
polarizability :14.96 ± 0.5 10-24cm3
XlogP : 1.40
molecular weight : 132.2238800 (IUPAC)
formula :C6 H12 O S
NMR Predictor :Predict
 

 
IUPAC name :propane-1,2-diol
InChI :InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
InChIKey :DNIAPMSPPWPWGF-UHFFFAOYAE
SMILES :CC(CO)O
cas number :57-55-6
% from :99.00%
(EINECS) number :200-338-0
beilstein number :1340498
fema number :2940
coe number :2065
jecfa number :925
molar refractivity :18.97 ± 0.3 cm3
parachor :182.3 ± 4.0 cm3
index of refraction :1.430 ± 0.02
surface tension :38.0 ± 3.0 dyne/cm
density :1.036 ± 0.06 g/cm3
polarizability :7.52 ± 0.5 10-24cm3
XlogP : -0.70
molecular weight : 76.0944200 (IUPAC)
formula :C3 H8 O2
BioActivity Analysis :113462
NMR Predictor :Predict
 

 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Frutarom :4-METHYL-4-MERCAPTOPENTAN-2-ONE
1% in PG, NI, Kosher
Odor:  Blackcurrant, Catty, Fruity, Sulphurus
Suggested Uses: Alcoholic Beverages, Blackcurrant, Soft Fruits
Frutarom :METHYLMERCAPTOPENTANONE
1% in ETHANOL, NI
Odor:  Blackcurrant, Catty, Fruity, Sulphurus
Suggested Uses: Alcoholic Beverages, Blackcurrant, Soft Fruits
Frutarom :NATURAL 4-METHYL-4-MERCAPTOPENTAN-2-ONE
1% in PG, natural, NI, Kosher
Odor:  Blackcurrant, Catty, Fruity, Sulphurus
Suggested Uses: Alcoholic Beverages, Blackcurrant, Soft Fruits
Jiangyin Healthway :4-Methyl-4-mercapto-2-pentanone
Penta :4-methyl-4-mercaptopentan-2-one
1% in pg
Penta :4-methyl-4-mercaptopentan-2-one
pure
Treatt :4-Mercapto-4-methylpentan-2-one
1% in PG
Odor:  blackcurrant

organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  
sulfury meaty cat-urine black currant

properties :
appearence :colorless clear liquid
Food Chemicals Codex Listed :No
specific gravity :1.03200 to 1.03700 @ 25.00 °C.
pounds per gallon - calc. : 8.587 to 8.629
refractive index :1.43100 to 1.43700 @ 20.00 °C.
flash point : 55.40  °F.  TCC  ( 13.00 °C. )
logP (o/w) : 1.23

safety :
most important hazard(s) :Xi - Irritant
  R 11 - Highly 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.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0085 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.02 (μg/capita/day)
Structure Class :I
 
recommendation for 4-methyl 4-mercaptopentan-2-one 1% solution fragrance usage levels up to :
  0.0500 % in the fragrance concentrate.
 
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 on the "LIBRARY" link.
publication number : 20
 average usual ppmaverage maximum ppm
baked goods : 5.0000010.00000
beverages(nonalcoholic) : 0.100001.00000
beverages(alcoholic) : 0.500005.00000
breakfast cereal : 0.100000.50000
cheese : --
chewing gum : 10.0000030.00000
condiments / relishes : --
confectionery froastings : 0.500005.00000
egg products : --
fats / oils : --
fish products : --
frozen dairy : 2.0000020.00000
fruit ices : 1.0000010.00000
gelatins / puddings : 0.500005.00000
granulated sugar : --
gravies : --
hard candy : 5.0000025.00000
imitation dairy : --
instant coffee / tea : 0.200002.00000
jams / jellies : 1.000005.00000
meat products : --
milk products : 0.100001.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : 1.000005.00000
soups : --
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...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1170
 
WGK Germany :3
 
 
 
 
4-methyl-4-sulfanylpentan-2-one
(EINECS) number :243-386-8
chemidplus :019872527
EPA Substance Registry Services :19872-52-7
 
 
 
propane-1,2-diol
(EINECS) number :200-338-0
RTECS :TY2000000 for cas# 57-55-6
chemidplus :000057556
EPA Substance Registry Services :57-55-6
dtp/nci :69860

references :
 
4-methyl-4-sulfanylpentan-2-one
fl. number :12.169
jecfa number :1293
NIST Chemistry WebBook :2634145480
pubchem :019872527
Flavornet :19872-52-7
 
propane-1,2-diol
jecfa number :925
NIST Chemistry WebBook :3065598978
pubchem :148831

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 cat ketone 1% in pg
4-mercapto-4-methyl-2-pentanone 1% in pg
 mercapto-4-methylpentan-2-one 1% in pg
4-methyl 4-mercaptopentan-2-one 1% in propylene glycol
4-methyl-4-mercaptopentan-2-one 1% in pg
2-methyl-4-oxopentane-2-thiol 1% in pg
4-methyl-4-sulfanylpentan-2-one

soluble in :
 alcohol
 water

potential blenders :    note
 civet absoluteFL/FR
(Z)-beta-damasconeFL/FR
 dimethyl salicylateFL/FR
 menthone-8-thioacetateFL
4-methoxy-2-methyl butane thiolFL
 passiflora acetateFL/FR
 thiogeraniolFL/FR

potential uses :
 citrus
 currant black currant
 fruit tropical fruit
 wine

natural occurrence in :    note
 wine  
PbMdyuzu peel oil S

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