2-(methyl thio) acetaldehyde
 
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IUPAC name :2-methylsulfanylacetaldehyde
InChI :InChI=1/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3
InChIKey :NCNSBFDGXBKAKB-UHFFFAOYAT
SMILES :CSCC=O
(EINECS) number :245-587-6
cas number :23328-62-3
fema number :3206
coe number :11686
jecfa number :465
fl. number :12.040
molar refractivity :24.13 ± 0.3 cm3
parachor :211.0 ± 4.0 cm3
index of refraction :1.452 ± 0.02
surface tension :31.1 ± 3.0 dyne/cm
density :1.008 ± 0.06 g/cm3
polarizability :9.56 ± 0.5 10-24cm3
xlogp : 0.80
molecular weight : 90.1441400
formula :C3 H6 O S
 
 
fda reg :unspecified h. number :unspecified
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 vegetable onion garlic mustard nutty potato
taste description³ :at 25.00 ppm.  
Alliaceous and vegetative with a good mouthfeel and onion and garlic-like with a potato and bready nuance
properties : 
appearence :colorless clear liquid
assay : 99.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.04500 - 1.05500 @ 25.00 °C.
pounds per gallon - calc. : 8.695 to 8.779
refractive index :1.46600 @ 20.00 °C.
boiling point : 118.00 - 120.00 °C. @ 760.00 mm Hg
logp : 0.67
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 87.00  °F.  TCC  ( 30.56 °C. )
  
recommendation for 2-(methyl thio) acetaldehyde usage levels up to :
 not for fragrance use.
  
recommendation for 2-(methyl thio) acetaldehyde usage levels up to :
  25.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :245-587-6
chemidplus :23328-62-3
epa-srs :23328-62-3
  
other : 
 
references : 
jecfa number :465
fl. number :12.040
pubchem :42067960
  
reference : Mosciano, Gerard P&F 20, No. 5, 49, (1995)³
synonyms :
(methyl mercapto) acetaldehyde
2-(methyl mercapto) acetaldehyde
 methyl mercaptoacetaldehyde
(methyl thio) acetaldehyde
2-(methyl thio) acetaldehyde
2-methyl thioacetaldehyde
soluble in :
 alcohol
insoluble in :
 water
stability :
 alkalis
(odor and/or flavor) blends with :
 allyl mercaptan
 allyl sulfide
 benzyl mercaptan
1,3-butane dithiol
 butyl mercaptan
isobutyl mercaptan
 diisopropyl sulfide
 diisopropyl trisulfide
 dimethyl sulfide
 ethyl isothiocyanate
 ethyl methyl sulfide
 ethyl vinyl ketone
 heptyl mercaptan
1-para-menthene-8-thiol
3-mercapto-2-methyl pentanal
3-mercapto-2-methyl pentanol
 methional
 methyl 3-(methyl thio) propionate
2-methyl 5-(methyl thio) furan
 methyl isothiocyanate
 methyl propyl disulfide
 methyl propyl trisulfide
4-(methyl thio) butanol
3-(methyl thio) hexanol
3-(methyl thio) propanol
2-methyl-5-methoxythiazole
 onion oil
4-pentenyl isothiocyanate
 potato butanone
isopropyl isothiocyanate
 radish isothiocyanate
ortho-thiocresol
2,3,5-trithiahexane
 yeast thiazoline
(odor and/or flavor) used in :
 bread
 coffee
 horseradish
 mustard
 nut
 potato
 radish
natural occurrence in :
coffee



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