methyl thio 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
cas number :23747-45-7
(EINECS) number :245-863-6
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 (IUPAC)
formula :C6 H12 O S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Endeavour :S-Methylisovalerate
99%
Frutarom :METHYL (3-METHYL)THIOBUTYRATE
≥99.00%, NI, Kosher
Odor:  Cheese, Rancid, Sweaty, Sweet
Suggested Uses: Cheese, Dairy Products, Mango, Pineapple, Soft Fruits, Tropical Fruits
Penta :S-methyl thiol isovalerate
Treatt :S-Methyl thioisovalerate
Odor:  A ripe soft fruit note. Guava, papaya. Lychee. A ripe blue cheese note
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
odor description:
at 1.00 %.  		Sharp ripe cheesy, sulfurous, acrid fermented with tomato, mushroom and potato vegetative notes and dairy cheesy nuances
Mosciano, Gerard P&F 25, No. 3, 25, (2000)
taste description:
at 2.50 - 5.00 ppm.  		Intense fermented, creamy dairy and cheesy with vegetative nuances
Mosciano, Gerard P&F 25, No. 3, 25, (2000)
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.93500 to 0.94000 @ 25.00 °C.
pounds per gallon - calc. : 7.780 to 7.822
refractive index :1.45300 to 1.46300 @ 20.00 °C.
boiling point : 157.00 to 158.00 °C. @ 760.00 mm Hg
vapor pressure :2.67000 mm/Hg @ 25.00 °C.
flash point : 111.00  °F.  TCC  ( 43.89 °C. )
logP (o/w) : 2.14
safety :
most important hazard(s) :Xi - Irritant
  R 10 - 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 :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :ND (μg/capita/day)
 
recommendation for methyl thio isovalerate fragrance usage levels up to :
 not for fragrance use.
recommendation for methyl thio isovalerate flavor usage levels up to :
  5.0000 ppm in the flavor.
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
EPA Chem. Sub. Inventory : Yes
WISER :UN 3272
 
WGK Germany :3
 
 
 
 
S-methyl 3-methylbutanethioate
(EINECS) number :245-863-6
chemidplus :023747457
EPA Substance Registry Services :23747-45-7
references :
 
S-methyl 3-methylbutanethioate
fl. number :12.157
jecfa number :487
NIST Chemistry WebBook :3965058022
pubchem :667013
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 cheesy isovalerate
 methane thioisopentanoate
 methane thiol isovalerate
 methanethiol isovalerate
S-methyl 3-methyl butane thioate
S-methyl 3-methylbutanethioate
3-methyl butane thioic acid S-methyl ester
3-methyl butanethioic acid S-methyl ester
S-methyl isopentane thioate
 methyl isopentanethioate
 methyl thiol isovalerate
soluble in :
 alcohol
 peanut oil
insoluble in :
 water
potential blenders :    note
 acetoinFL/FR
 acetoin acetateFL/FR
 acetoin butyrateFL
 acetyl butyrylFL/FR
 acetyl isobutyrylFL/FR
 acetyl isovalerylFL
 acetyl nonyrylFL/FR
 acetyl propionylFL/FR
 allyl methyl trisulfideFL
 allyl nonanoateFL/FR
 ammonium isovalerate 30% in pgFL
6-amyl-alpha-pyroneFL/FR
 benzylidene acetoneFL
isobutyl benzyl carbinolFL/FR
 butyl butyryl lactateFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
 butyric acidFL
2-oxobutyric acidFL
isobutyric acidFL
gamma-butyrolactoneFL/FR
 coconut decanoneFR
 creamy lactoneFL/FR
 cyclohexyl acetic acidFL
 cyclohexyl carboxylic acidFL/FR
 dairy lactoneFL/FR
delta-decalactoneFL/FR
gamma-decalactoneFL/FR
6-decenoic acidFL
 diacetylFL
1,2-dimethoxybenzeneFL/FR
 dimethyl sulfoxideFL
2,4-dimethyl-2-pentenoic acidFL
delta-2-dodecenolactoneFL/FR
 ethyl cyclohexyl carboxylateFL
 ethyl palmitateFL/FR
 ethyl undecylenateFL/FR
 ethyl vanillinFL/FR
 ethyl vanillin isobutyrateFL/FR
 ethyl vanillin propylene glycol acetalFL/FR
 farnesyl acetoneFL/FR
 filbert hexenoneFL/FR
laevo-glutamineCS
(E,E)-2,4-heptadien-1-olFL
 heptanal 2,3-butane diol acetalFL
2,3-heptane dioneFL/FR
4-heptanoneFL/FR
(Z)-4-hepten-1-alFL/FR
(Z)-4-hepten-1-al diethyl acetalFL/FR
(Z)-4-hepten-1-olFL/FR
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
 hexanoic acidFL/FR
(E)-2-hexen-1-alFL/FR
(Z)-3-hexenoic acidFL
 levulinic acidFL
 massoia lactoneFL
 methionalFL
 methyl (Z)-5-octenoateFL
 methyl 2-thiofuroateFL
2-methyl 3-(methyl thio) furan 10% in triacetinFL
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
2-methyl butyl isovalerateFL/FR
2-methyl butyric acidFL/FR
6-methyl coumarinFL
2-methyl heptanoic acidFL/FR
2-methyl hexanoic acidFL/FR
5-methyl hexanoic acidFL
 methyl laurateFL/FR
4-methyl octanoic acidFL
4-methyl pentanoic acidFL
S-(methyl thio) butyrateFL
2-methyl valeric acidFL/FR
3-methyl valeric acidFL
2-methyl-2-hexenoic acidFL
2-methyl-4-pentenoic acidFL
 mint lactoneFL/FR
delta-nonalactoneFL/FR
 nonanoic acidFL
2-nonanolFL/FR
1-nonen-3-olFL/FR
 nutty quinoxalineFL/FR
2,4-octadien-1-olFL/FR
gamma-octalactoneFL/FR
3-octen-2-olFL/FR
(E)-2-octenoic acidFL
 octyl 2-furoateFL
 octyl isobutyrateFL/FR
(E)-2-pentenoic acidFL
4-pentenoic acidFL
 prenyl hexanoateFL/FR
 sorbyl butyrateFL/FR
 strawberry furanone acetateFL/FR
delta-tetradecalactoneFL/FR
 triacetinCS
delta-undecalactoneFL/FR
gamma-undecalactoneFL/FR
 undecanoic acidFL/FR
 vanilla oleoresinFL/FR
 vanillic acidFL/FR
 vanillinFL/FR
 vanillyl acetateFL/FR
 vanillyl alcoholFL/FR
 vanillyl isobutyrateFL/FR
 vanillylidene acetoneFL/FR
potential uses :
 blueberry
 cheese
 citrus
 dairy
 fruit tropical fruit
 guava
 lychee
 papaya
 strawberry
 vegetable
natural occurrence in :    note
 cheese  
 fish  
 hop S

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