methyl 2-(methyl thio) butyrate
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IUPAC name :methyl 2-methylsulfanylbutanoate
InChI :InChI=1/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3
InChIKey :PBYSEUNXLXTEAN-UHFFFAOYAX
SMILES :CCC(C(=O)OC)SC
cas number :51534-66-8
(EINECS) number :255-649-0
fema number :3708
fl. number :12.086
molar refractivity :39.57 ± 0.3 cm3
parachor :343.6 ± 4.0 cm3
index of refraction :1.456 ± 0.02
surface tension :31.1 ± 3.0 dyne/cm
density :1.019 ± 0.06 g/cm3
polarizability :15.68 ± 0.5 10-24cm3
XlogP : 1.40
molecular weight : 132.2238800 (IUPAC)
formula :C6 H12 O S
NMR Predictor :Predict
 
 
IUPAC name :methyl (2R)-2-methylsulfanylbutanoate
InChI :InChI=1/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3/t5-/m1/s1
InChIKey :PBYSEUNXLXTEAN-RXMQYKEDBV
SMILES :CC[C@H](C(=O)OC)SC
cas number :51534-66-8  (R)
molar refractivity :39.57 ± 0.3 cm3
parachor :343.6 ± 4.0 cm3
index of refraction :1.456 ± 0.02
surface tension :31.1 ± 3.0 dyne/cm
density :1.019 ± 0.06 g/cm3
polarizability :15.68 ± 0.5 10-24cm3
XlogP : 1.40
molecular weight : 132.2238800 (IUPAC)
formula :C6 H12 O S
NMR Predictor :Predict
 
 
IUPAC name :methyl (2S)-2-methylsulfanylbutanoate
InChI :InChI=1/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3/t5-/m0/s1
InChIKey :PBYSEUNXLXTEAN-YFKPBYRVBD
SMILES :CC[C@@H](C(=O)OC)SC
cas number :51534-66-8  (S)
molar refractivity :39.57 ± 0.3 cm3
parachor :343.6 ± 4.0 cm3
index of refraction :1.456 ± 0.02
surface tension :31.1 ± 3.0 dyne/cm
density :1.019 ± 0.06 g/cm3
polarizability :15.68 ± 0.5 10-24cm3
XlogP : 1.40
molecular weight : 132.2238800 (IUPAC)
formula :C6 H12 O S
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified
Suppliers :
Endeavour :Methyl 2-(methylthio)butyrate
98%
Penta :methy-2-methyl thiobutyrate
Treatt :Methyl 2-(methylthio)butyrate
organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in dipropylene glycol.  		sulfury musty onion fruity tropical green
taste description:
sulfury savory eggy vegetable onion fruity tropical
properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.94400 to 0.95200 @ 25.00 °C.
pounds per gallon - calc. : 7.855 to 7.922
refractive index :1.45700 to 1.46300 @ 20.00 °C.
boiling point : 149.00 to 151.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor density :4.6 ( Air = 1 )
flash point : 91.00  °F.  TCC  ( 32.78 °C. )
logP (o/w) : 1.70
safety :
most important hazard(s) : Xi - Irritant
Oral Toxicity(LD50) :
  Gavage-Rat   [sex: M,F]  2108.00  mg/kg
(Piccirillo & Lunchicki, 1982)

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.097 (μg/capita/day)
 
recommendation for methyl 2-(methyl thio) butyrate fragrance usage levels up to :
 not for fragrance use.
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
WISER :UN 3272
 
 
 
 
methyl 2-methylsulfanylbutanoate
(EINECS) number :255-649-0
chemidplus :51534-66-8
EPA Substance Registry Services :51534-66-8
 
methyl (2R)-2-methylsulfanylbutanoate
 
methyl (2S)-2-methylsulfanylbutanoate
references :
 
methyl 2-methylsulfanylbutanoate
fl. number :12.086
pubchem :10368631
 
methyl (2R)-2-methylsulfanylbutanoate
pubchem :43559610
 
methyl (2S)-2-methylsulfanylbutanoate
pubchem :43559609
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 methyl 2-(methylthio) butyrate
 methyl 2-methylsulfanylbutanoate
 methyl thio 2-methyl butyrate
(methyl thio) 2-methyl butyrate
 methyl-2-methyl thiobutyrate
 methylthio 2-methyl butyrate
(methylthio) 2-methyl butyrate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :
 allyl octanoateFL/FR
1,3-butane dithiolFL
 mango thiolFL/FR
 nonyl acetateFL/FR
beta-ocimeneFL/FR
 propyl hexanoateFL/FR
 rose butanoateFL/FR
 tropical oxathianeFL/FR
potential uses :
 dairy
 garlic
 mango
 milk
 onion
 pineapple
natural occurrence in :
 hop oil S



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