4-mercapto-4-methyl-2-pentanol
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IUPAC name :4-methyl-4-sulfanylpentan-2-ol
InChI :InChI=1/C6H14OS/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
InChIKey :FDBQLLMYSACLPB-UHFFFAOYAX
SMILES :CC(CC(C)(C)S)O
cas number :31539-84-1
fema number :4158
jecfa number :1669
fl. number :12.252
molar refractivity :39.20 ± 0.3 cm3
parachor :331.9 ± 4.0 cm3
index of refraction :1.473 ± 0.02
surface tension :32.0 ± 3.0 dyne/cm
density :0.961 ± 0.06 g/cm3
polarizability :15.54 ± 0.5 10-24cm3
XlogP : 1.70
molecular weight : 134.2397600 (IUPAC)
formula :C6 H14 O S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Endeavour :4-Mercapto-4-methylpentan-2-ol
98%

organoleptics :
odor description:
floral lemon grapefruit

properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.15400 to 1.15800 @ 25.00 °C.
pounds per gallon - calc. : 9.602 to 9.636
refractive index :1.46300 to 1.46800 @ 20.00 °C.
boiling point : 50.00 to 51.00 °C. @ 1.00 mm Hg
flash point : 163.00  °F.  TCC  ( 72.78 °C. )
logP (o/w) : 1.28

safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :flavoring agents
 
recommendation for 4-mercapto-4-methyl-2-pentanol fragrance 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 on the "LIBRARY" link.
publication number : 22
 average usual ppmaverage maximum ppm
baked goods : 0.020000.10000
beverages(nonalcoholic) : 0.010000.05000
beverages(alcoholic) : 0.020000.10000
breakfast cereal : 0.020000.10000
cheese : --
chewing gum : 0.020000.10000
condiments / relishes : --
confectionery froastings : 0.010000.05000
egg products : --
fats / oils : --
fish products : --
frozen dairy : 0.010000.05000
fruit ices : 0.010000.05000
gelatins / puddings : 0.010000.05000
granulated sugar : 0.020000.10000
gravies : --
hard candy : 0.010000.10000
imitation dairy : --
instant coffee / tea : 0.010000.05000
jams / jellies : 0.010000.05000
meat products : --
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : 0.010000.05000
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 10.00000100.00000
snack foods : 0.020000.10000
soft candy : 0.020000.10000
soups : --
sugar substitutes : 0.100000.50000
sweet sauces : 0.010000.05000

safety references :
EPI System :view
 
 
 
 
4-methyl-4-sulfanylpentan-2-ol
chemidplus :31539-84-1
EPA Substance Registry Services :31539-84-1

references :
 
4-methyl-4-sulfanylpentan-2-ol
fl. number :12.252
jecfa number :1669
NIST Chemistry WebBook :403373131
pubchem :10545460
Flavornet :31539-84-1

other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
(±)-4-mercapto-4-methyl-2-pentanol
4-methyl-4-sulfanylpentan-2-ol

soluble in :
 alcohol
 water

potential blenders :    note
 benzyl anthranilateFL/FR
 citral ethylene glycol acetalFR
 grapefruit pentanolFR

potential uses :
 citrus
 floral

natural occurrence in :    note
 not found in nature  

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