methyl thiol isovalerate
 
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IUPAC name :S-methyl 3-methylbutanethioate
InChI :InChI=1/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
InChIKey :MPLWTJZAFOVXKP-UHFFFAOYAK
SMILES :CC(C)CC(=O)SC
(EINECS) number :245-863-6
cas number :23747-45-7
fema number :3864
coe number :11506
jecfa number :487
fl. number :12.157
molar refractivity :37.83 ± 0.3 cm3
parachor :323.9 ± 4.0 cm3
index of refraction :1.456 ± 0.02
surface tension :29.4 ± 3.0 dyne/cm
density :0.950 ± 0.06 g/cm3
polarizability :14.99 ± 0.5 10-24cm3
xlogp : 2.00
molecular weight : 132.2238800
formula :C6 H12 O S
 
 
fda reg :unspecified h. number :unspecified
 
organoleptics : 
odor type :cheesy
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in propylene glycol.  
sharp ripe cheese sulfury acrid fermented tomato mushroom
properties : 
appearence :colorless clear liquid
assay : 95.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.93500 - 0.94000 @ 25.00 °C.
pounds per gallon - calc. : 7.780 to 7.822
boiling point : 157.00 - 158.00 °C. @ 760.00 mm Hg
logp : 2.14
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 111.00  °F.  TCC  ( 43.89 °C. )
  
recommendation for methyl thiol isovalerate usage levels up to :
 not for fragrance use.
  
recommendation for methyl thiol isovalerate usage levels up to :
  5.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :245-863-6
chemidplus :023747457
epa-srs :23747-45-7
  
other : 
 
references : 
jecfa number :487
fl. number :12.157
pubchem :667013
NIST Chemistry WebBook :3965058022
  
synonyms :
 cheesy isovalerate
 methane thioisopentanoate
 methane thiol isovalerate
S-methyl 3-methyl butane thioate
3-methyl butane thioic acid S-methyl ester
3-methyl butanethioic acid S-methyl ester
S-methyl isopentane thioate
 methyl thioisovalerate
 methyl thiol isovalerate
soluble in :
 alcohol
 peanut oil
insoluble in :
 water
(odor and/or flavor) blends with :
 acetoin
 acetoin acetate
 acetoin butyrate
 acetyl butyryl
 acetyl isobutyryl
 acetyl isovaleryl
 acetyl nonyryl
 acetyl propionyl
 allyl methyl trisulfide
 allyl nonanoate
 ammonium isovalerate 30% in pg
6-amyl-alpha-pyrone
 benzylidene acetone
isobutyl benzyl carbinol
 butyl butyryl lactate
 butyl lactate
 butyl laevo-lactate
 butyric acid
2-oxobutyric acid
isobutyric acid
gamma-butyrolactone
 coconut decanone
 creamy lactone
 cyclohexyl acetic acid
 cyclohexyl carboxylic acid
 dairy lactone
delta-decalactone
gamma-decalactone
6-decenoic acid
 diacetyl
1,2-dimethoxybenzene
 dimethyl sulfoxide
2,4-dimethyl-2-pentenoic acid
delta-2-dodecenolactone
 ethyl cyclohexyl carboxylate
 ethyl palmitate
 ethyl undecylenate
 ethyl vanillin
 ethyl vanillin isobutyrate
 ethyl vanillin propylene glycol acetal
 farnesyl acetone
 filbert hexenone
laevo-glutamine
(E,E)-2,4-heptadien-1-ol
 heptanal 2,3-butane diol acetal
2,3-heptane dione
4-heptanone
(Z)-4-hepten-1-al
(Z)-4-hepten-1-al diethyl acetal
(Z)-4-hepten-1-ol
3-heptyl dihydro-5-methyl-2(3H)-furanone
 hexanoic acid
(E)-2-hexen-1-al
(Z)-3-hexenoic acid
 levulinic acid
 massoia lactone
 methional
 methyl (Z)-5-octenoate
 methyl 2-thiofuroate
2-methyl 3-(methyl thio) furan 10% in triacetin
 methyl 4-(methyl thio) butyrate
 methyl 4-methyl valerate
2-methyl butyl isovalerate
2-methyl butyric acid
6-methyl coumarin
2-methyl heptanoic acid
2-methyl hexanoic acid
5-methyl hexanoic acid
 methyl laurate
4-methyl octanoic acid
4-methyl pentanoic acid
S-(methyl thio) butyrate
2-methyl valeric acid
3-methyl valeric acid
2-methyl-2-hexenoic acid
2-methyl-4-pentenoic acid
 mint lactone
delta-nonalactone
 nonanoic acid
2-nonanol
1-nonen-3-ol
 nutty quinoxaline
2,4-octadien-1-ol
gamma-octalactone
3-octen-2-ol
(E)-2-octenoic acid
 octyl 2-furoate
 octyl isobutyrate
(E)-2-pentenoic acid
4-pentenoic acid
 prenyl hexanoate
 sorbyl butyrate
 strawberry furanone acetate
delta-tetradecalactone
 triacetin
delta-undecalactone
gamma-undecalactone
 undecanoic acid
 vanilla oleoresin
 vanillic acid
 vanillin
 vanillyl acetate
 vanillyl alcohol
 vanillyl isobutyrate
 vanillylidene acetone
(odor and/or flavor) used in :
 blueberry
 cheese
 citrus
 dairy
 fruit tropical fruit
 strawberry
 vegetable
natural occurrence in :
cheese
fish
hop



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