potato butanone
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IUPAC name :4-methylsulfanylbutan-2-one
InChI :InChI=1/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3
InChIKey :DRGHCRKOWMAZAO-UHFFFAOYAY
SMILES :CC(=O)CCSC
cas number :34047-39-7
(EINECS) number :251-810-8
fema number :3375
coe number :11688
jecfa number :497
fl. number :12.057
molar refractivity :33.23 ± 0.3 cm3
parachor :286.8 ± 4.0 cm3
index of refraction :1.456 ± 0.02
surface tension :30.3 ± 3.0 dyne/cm
density :0.967 ± 0.06 g/cm3
polarizability :13.17 ± 0.5 10-24cm3
XlogP : 1.10
molecular weight : 118.1973000 (IUPAC)
formula :C5 H10 O S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Endeavour :4-(Methylthio)butan-2-one
98%
Frutarom :4-(METHYLTHIO)-2-BUTANONE
≥97.00%, NI, Kosher
Odor:  Earthy, Fruity, Sulphurus, Sweet, Vegetable
Suggested Uses: Bakery, Dairy Products, Fish, Mushroom, Pineapple, Savoury, Tomato, Tropical Fruits
Penta :4-methylthio-2-butanone
SAFC Global® :4-Methylthio-2-butanone
≥97%, Kosher
Odor:  fruity; sweet
Treatt :4-Methylthiobutan-2-one
organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in dipropylene glycol.  		sweet sulfurous vegetable potato earthy tomato
odor description:
Sulfureous, vegetative, potato, earthy, tomato, metallic and fatty
Mosciano, Gerard P&F 20, No. 4, 23, (1995)
taste description:
at 15.00 ppm.  		Sulfureous, potato, earthy, vegetative, fatty, fishy, metallic and mushroom
Mosciano, Gerard P&F 20, No. 4, 23, (1995)
properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.00000 to 1.00700 @ 25.00 °C.
pounds per gallon - calc. : 8.321 to 8.379
refractive index :1.47000 to 1.48100 @ 20.00 °C.
boiling point : 105.00 to 107.00 °C. @ 55.00 mm Hg
boiling point : 77.00 to 78.00 °C. @ 20.00 mm Hg
vapor density :4.0 ( Air = 1 )
flash point : 162.00  °F.  TCC  ( 72.22 °C. )
logP (o/w) : 0.71
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
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 - Wear suitable protective clothing.
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) :0.012 (μg/capita/day)
 
recommendation for potato butanone fragrance usage levels up to :
 not for fragrance use.
recommendation for potato butanone flavor usage levels up to :
  15.0000 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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
4-methylsulfanylbutan-2-one
(EINECS) number :251-810-8
chemidplus :034047397
EPA Substance Registry Services :34047-39-7
references :
 
4-methylsulfanylbutan-2-one
fl. number :12.057
jecfa number :497
NIST Chemistry WebBook :34047397
pubchem :198321
Flavornet :34047-39-7
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
4-methyl thio-2-butanone
4-(methyl thio) butan-2-one
4-(methyl thio)-2-butanone
4-methylsulfanylbutan-2-one
4-methylthio-2-butanone
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
2-acetyl-3-ethyl pyrazineFL
 amyl formateFL/FR
 benzyl disulfideFL
 bornyl formateFL/FR
2-isobutyl thiazoleFL/FR
 cocoa hexenalFL/FR
3,6-cocoa pyrazineFL
2,5-dihydroxy-1,4-dithianeFL
 dihydroxyacetophenoneFL
 dimethyl sulfideFL
 ethyl methyl mercaptopropionateFL/FR
 ethyl methyl sulfideFL
5-ethyl-2-methyl pyridineFL
2-ethyl-3-methoxypyrazineFL/FR
2-ethyl-4,5-dimethyl oxazoleFL
2-ethyl-6-methyl pyrazineFL
 fern absolute 
 furfuryl methyl sulfideFL
 geranium absoluteFL/FR
 geranium thiazoleFL/FR
 grapefruit menthaneFL/FR
 green pea pyrazineFL
delta-heptalactoneFL/FR
(E)-2-hepten-1-alFL
(Z)-4-hepten-1-alFL/FR
1-hepten-3-olFL/FR
(E)-4-hexen-1-alFL
3-hexen-1-alFL/FR
(E)-4-hexen-1-olFL
(Z)-4-hexen-1-olFL/FR
4-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-crotonateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
 linalool oxideFL/FR
3-mercapto-2-pentanoneFL
 methionalFL
2-methoxy-3-propyl pyrazineFL
 methyl 2-(methyl thio) acetateFL
 methyl 3-(methyl thio) propionateFL/FR
 methyl benzyl disulfideFL
S-methyl methioninium chloride 
 methyl propyl disulfideFL
2-methyl thiazoleFL
2-(methyl thio) acetaldehydeFL
4-(methyl thio) butanolFL
dextro,laevo-3-(methyl thio) butanoneFL
3-(methyl thio) hexanolFL
 methyl thiol isovalerateFL
3-(5-methyl-2-furyl) butanalFL
2-methyl-5-methoxythiazoleFL
(Z)-6-nonen-1-olFL/FR
1-nonen-3-olFL/FR
 nutty pyrazineFL/FR
2,4-octadien-1-alFL
2-octen-1-olFL/FR
1-octen-3-olFL/FR
 octyl acetateFL/FR
 octyl isobutyrateFL/FR
(E)-2-penten-1-alFL/FR
1-penten-3-olFL/FR
2-pentyl furanFL/FR
2-phenyl propyl acetateFL/FR
1-phenyl-2-pentanolFL/FR
 potato butyraldehydeFL
2-propyl pyrazineFL
isopropyl tiglateFL/FR
2-isopropyl-3-(methyl thio) pyrazineFL
 propylene glycol acetone ketalFL
 radish isothiocyanateFL
3-tetrahydrothiophenoneFL
 tropical thiazoleFL/FR
 tropical trithianeFL/FR
potential uses :
 fish
 fruit tropical fruit
 metallic
 mushroom
 pineapple
 potato
 tomato
natural occurrence in :    note
 found in nature  

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