methyl thiomethyl butyrate
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IUPAC name :methylsulfanylmethyl butanoate
InChI :InChI=1/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3
InChIKey :PGAUNUCMBMQPFT-UHFFFAOYAP
SMILES :CCCC(=O)OCSC
cas number :74758-93-3
(EINECS) number :277-989-2
fema number :3879
coe number :12187
jecfa number :473
fl. number :12.187
molar refractivity :39.61 ± 0.3 cm3
parachor :346.2 ± 4.0 cm3
index of refraction :1.458 ± 0.02
surface tension :32.4 ± 3.0 dyne/cm
density :1.022 ± 0.06 g/cm3
polarizability :15.70 ± 0.5 10-24cm3
XlogP : 1.70
molecular weight : 148.2232800 (IUPAC)
formula :C6 H12 O2 S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Givaudan :Methylthiomethyl butyrate
≥97%, NI, Kosher
Odor:  Tropical, exotic fruit notes
Penta :methylthiomethyl butyrate
organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  		sulfury musty onion fruity tropical metallic vegetable
odor description:
Sulfureous, musty, onion, savory, fruity and tropical with vegetative nuances
Mosciano, Gerard P&F 20, No. 5, 49, (1995)
taste description:
at 2.00 ppm.  		Sulfureous, savory, eggy, vegetative and onion with fruity, tropical nuances
Mosciano, Gerard P&F 20, No. 5, 49, (1995)
properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.94300 to 0.94800 @ 25.00 °C.
pounds per gallon - calc. : 7.847 to 7.888
refractive index :1.45400 to 1.46400 @ 20.00 °C.
boiling point : 182.00 to 183.00 °C. @ 760.00 mm Hg
vapor pressure :0.81800 mm/Hg @ 25.00 °C.
flash point : 155.00  °F.  TCC  ( 68.33 °C. )
logP (o/w) : 1.89
safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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 thiomethyl butyrate fragrance usage levels up to :
 not for fragrance use.
recommendation for methyl thiomethyl butyrate flavor usage levels up to :
  2.0000 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
 
WGK Germany :3
 
 
 
 
methylsulfanylmethyl butanoate
(EINECS) number :277-989-2
chemidplus :074758933
EPA Substance Registry Services :74758-93-3
references :
 
methylsulfanylmethyl butanoate
fl. number :12.187
jecfa number :473
pubchem :3769046
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 methyl 2-methyl thiobutyrate
(methyl thio) methyl butyrate
((methyl thio)methyl) butyrate
(methyl thiomethyl) butyrate
 methylsulfanylmethyl butanoate
soluble in :
 alcohol
 oils
 water, very slightly
insoluble in :
 water
potential blenders :    note
 allyl butyrateFL/FR
 allyl hexanoateFL/FR
 allyl octanoateFL/FR
 allyl propionateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl butyrateFL/FR
isoamyl isovalerateFL/FR
isoamyl propionateFL/FR
 benzyl isobutyrateFL/FR
 berry pentadienoateFL/FR
 buchu mercaptanFL/FR
isobutyl isobutyrateFL/FR
 butyl valerateFL/FR
 cassis pentanoneFL/FR
 citronellyl acetateFL/FR
 cyclohexyl carboxylic acidFL/FR
 dipropyl trisulfideFL
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 2-octenoateFL/FR
 ethyl 3-octenoateFL
2-ethyl butyric acidFL/FR
 ethyl nonanoateFL/FR
 genet absoluteFL/FR
 geranyl methyl tiglate 
 geranyl propionateFL/FR
 grapefruit menthaneFL/FR
 heptanal dimethyl acetalFL/FR
(Z)-3-hexen-1-yl phenyl acetateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl 2-methyl-3-pentenoateFL/FR
 hotrienolFL/FR
2'-hydroxyacetophenoneFL/FR
 jambu oleoresinFL
 lychee mercaptan acetateFL/FR
 maltyl isobutyrateFL/FR
 mango thiolFL/FR
1-para-menthene-8-thiolFL/FR
3-mercapto-2-butanoneFL
3-mercaptohexyl acetateFL
3-mercaptohexyl butyrateFL
3-mercaptohexyl hexanoateFL
 methyl 2-(methyl thio) butyrateFL
 methyl 2-methyl valerateFL/FR
 methyl nonanoateFL
S-(methyl thio) hexanoateFL
 nonyl acetateFL/FR
beta-ocimeneFL/FR
delta-octalactoneFL/FR
2-octen-4-oneFL/FR
 passiflora acetateFL/FR
1-penten-3-olFL/FR
 phenethyl acetateFL/FR
1-phenethyl mercaptanFL
 plum crotonateFR
isopropyl 2-methyl butyrateFL/FR
isopropyl formateFL/FR
 propyl hexanoateFL/FR
 propyl isobutyrateFL/FR
 rose butanoateFL/FR
gamma-terpineneFL/FR
 terpinyl propionateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 tetrahydrofurfuryl propionateFL
S-tropical 2-thiobutyrateFL
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical oxathianeFL/FR
 tropical thiazoleFL/FR
 tropical trithianeFL/FR
 viridiflorolFL/FR
potential uses :
 dairy
 garlic
 mango
 onion
 pineapple
 tropical
natural occurrence in :    note
 found in nature  

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