4-methyl 4-mercaptopentan-2-one 1% in pg
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :4-mercapto-4-methylpentan-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
(EINECS) number :243-386-8
cas number :19872-52-7
% from :1.00%
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
formula :C6 H12 O S
 
 
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
(EINECS) number :200-338-0
cas number :57-55-6
% from :99.00%
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
formula :C3 H8 O2
BioActivity Analysis :113462
 
 
fda reg :unspecified h. number :unspecified
 
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 blackcurrant
properties : 
appearence :colorless clear liquid
Food Chemicals Codex Listed :No
specific gravity :1.03500 @ 20.00 °C.
refractive index :1.43700 @ 20.00 °C.
logp : 1.23
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) :> 212.00  °F.  TCC  ( > 100.00 °C. )
  
recommendation for 4-methyl 4-mercaptopentan-2-one 1% in pg 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).
publication number : 20.
3997 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 links : 
(EINECS) number :243-386-8
chemidplus :019872527
epa-srs :19872-52-7
  
(EINECS) number :200-338-0
rtecs :TY2000000 for 57-55-6
chemidplus :000057556
epa-srs :57-55-6
dtp/nci :69860
  
other : 
 
references : 
jecfa number :1293
fl. number :12.169
pubchem :019872527
NIST Chemistry WebBook :2634145480
  
jecfa number :925
pubchem :148831
  
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 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
soluble in :
 alcohol
 water
(odor and/or flavor) blends with :
 civet absolute
(Z)-beta-damascone
 dimethyl salicylate
 menthone-8-thioacetate
4-methoxy-2-methyl butane thiol
 passiflora acetate
 thiogeraniol
(odor and/or flavor) used in :
 currant black currant
natural occurrence in :
found in nature



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Html Last modified 09/29/2008