dextro,laevo-3-(methyl thio) butanone
 
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IUPAC name :3-methylsulfanylbutan-2-one
InChI :InChI=1/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3
InChIKey :HFVLNCDRAMUMCC-UHFFFAOYAW
SMILES :CC(C(=O)C)SC
(EINECS) number :258-576-6
cas number :53475-15-3
beilstein number :1741693
fema number :4181
jecfa number :1688
fl. number :12.285
molar refractivity :33.19 ± 0.3 cm3
parachor :284.1 ± 4.0 cm3
index of refraction :1.454 ± 0.02
surface tension :28.9 ± 3.0 dyne/cm
density :0.964 ± 0.06 g/cm3
polarizability :13.16 ± 0.5 10-24cm3
xlogp : 1.00
molecular weight : 118.1973000
formula :C5 H10 O S
 
 
IUPAC name :(3R)-3-methylsulfanylbutan-2-one
InChI :InChI=1/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3/t5-/m1/s1
InChIKey :HFVLNCDRAMUMCC-RXMQYKEDBU
SMILES :C[C@H](C(=O)C)SC
cas number :53475-15-3  (R)
molar refractivity :33.19 ± 0.3 cm3
parachor :284.1 ± 4.0 cm3
index of refraction :1.454 ± 0.02
surface tension :28.9 ± 3.0 dyne/cm
density :0.964 ± 0.06 g/cm3
polarizability :13.16 ± 0.5 10-24cm3
xlogp : 1.00
molecular weight : 118.1973000
formula :C5 H10 O S
 
 
IUPAC name :(3S)-3-methylsulfanylbutan-2-one
InChI :InChI=1/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3/t5-/m0/s1
InChIKey :HFVLNCDRAMUMCC-YFKPBYRVBC
SMILES :C[C@@H](C(=O)C)SC
cas number :53475-15-3  (S)
molar refractivity :33.19 ± 0.3 cm3
parachor :284.1 ± 4.0 cm3
index of refraction :1.454 ± 0.02
surface tension :28.9 ± 3.0 dyne/cm
density :0.964 ± 0.06 g/cm3
polarizability :13.16 ± 0.5 10-24cm3
xlogp : 1.00
molecular weight : 118.1973000
formula :C5 H10 O S
 
 
export tariff code :unspecified
fda reg :unspecified
 
Suppliers :
Sigma-Aldrich-SAFC :3-(Methylthio)butanone
98%
organoleptics :
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :¹ :
at 1.00 % in propylene glycol.  		sulfurous milky oily potato earthy fatty
substantivity :1 hour(s) at 1.00 % in propylene glycol
properties :
appearence :yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97500 to 0.97900 @ 25.00 °C.
pounds per gallon - calc. : 8.113 to 8.146
refractive index :1.46900 to 1.47100 @ 20.00 °C.
boiling point : 159.00 to 160.00 °C. @ 760.00 mm Hg
boiling point : 50.00 to 54.00 °C. @ 20.00 mm Hg
logp : 0.84
safety :
most important hazard(s) : -
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
flash point ( Deg. F. ) : 118.00  °F.  TCC  ( 47.78 °C. )
recommendation for dextro,laevo-3-(methyl thio) butanone 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).
publication number : 22.
4181 average usual ppmaverage maximum ppm
baked goods : 0.600001.00000
beverages(nonalcoholic) : 0.500000.60000
beverages(alcoholic) : --
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : 0.500000.70000
fruit ices : --
gelatins / puddings : 0.500001.00000
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : 0.200000.50000
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : --
soups : --
sugar substitutes : --
sweet sauces : --
safety links :
 
 
(EINECS) number :258-576-6
chemidplus :053475153
EPA Substance Registry Services :53475-15-3
NLM Chemical Carcinogenesis Research Information System :53475-15-3
NLM Developmental and Reproductive Toxicity :53475-15-3
NLM Env. Mutagen Info. Center :53475-15-3
NLM GENetic TOXicology :53475-15-3
EPI System :view
other :
references :
jecfa number :1688
fl. number :12.285
pubchem :681230
NIST Chemistry WebBook :290868617
pubchem :43647362
pubchem :43617229
reference : Luebke, William tgsc, (2007)¹
synonyms :
3-methyl mercapto-2-butanone
3-(methyl sulfanyl)-2-butanone
3-methyl thio-2-butanone
dextro,laevo-3-(methyl thio) butanone
3-(methyl thio)-2-butanone
3-methylthio-2-butanone
3-(methylthio)-2-butanone
soluble in :
 propylene glycol
 alcohol
 water, slightly
insoluble in :
 water
(odor and/or flavor) blends with :
2-acetyl-3-ethyl pyrazine
 butyl butyryl lactate
 butyl laevo-lactate
2-butyl thiophene
 cocoa hexenal
3,6-cocoa pyrazine
(E)-2-decen-1-al
6-decenoic acid
2,3-dimethyl quinoxaline
 ethyl palmitate
5-ethyl-2-methyl pyridine
2-ethyl-3-methoxypyrazine
2-ethyl-6-methyl pyrazine
laevo-glutamine
 green pea pyrazine
(E)-3-hexen-1-ol
 ivy dioxolane
 massoia lactone
3-mercapto-2-pentanone
 methional
2-methoxy-3-propyl pyrazine
 methyl 2-(methyl thio) acetate
 methyl 2-thiofuroate
2-(methyl thio) acetaldehyde
4-(methyl thio) butanol
delta-nonalactone
 nutty pyrazine
2-octanol
 potato butanone
 potato butyraldehyde
 propylene glycol acetone ketal
delta-tetradecalactone
2-tridecanone
 vanillic acid
(odor and/or flavor) used in :
 parsnip
 potato
 potato baked potato
 potato boiled potato
 potato chip
 potato fried potato
natural occurrence in :
not found in nature



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