3-(methyl thio) hexanal
 
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IUPAC name :3-methylsulfanylhexanal
InChI :InChI=1/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3
InChIKey :VIVJHDGDCOQORO-UHFFFAOYAO
SMILES :CCCC(CC=O)SC
(EINECS) number :253-929-0
cas number :38433-74-8
fema number :3877
jecfa number :469
fl. number :12.279
molar refractivity :42.62 ± 0.3 cm3
parachor :367.5 ± 4.0 cm3
index of refraction :1.459 ± 0.02
surface tension :31.0 ± 3.0 dyne/cm
density :0.939 ± 0.06 g/cm3
polarizability :16.89 ± 0.5 10-24cm3
xlogp : 2.40
molecular weight : 146.2504600
formula :C7 H14 O S
 
 
fda reg :unspecified h. number :unspecified
 
organoleptics : 
odor type :buttery
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in dipropylene glycol.  
butter green grassy
properties : 
appearence :colorless clear liquid
assay : 96.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.96700 - 0.96800 @ 25.00 °C.
pounds per gallon - calc. : 8.046 to 8.055
refractive index :1.47500 - 1.48500 @ 20.00 °C.
boiling point : 206.00 - 207.00 °C. @ 760.00 mm Hg
logp : 2.12
safety : 
most important hazard(s) : Xi - Irritant
  
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 161.60  °F.  TCC  ( 72.00 °C. )
  
recommendation for 3-(methyl thio) hexanal usage levels up to :
  0.0500 % in the fragrance concentrate.
  
safety links : 
(EINECS) number :253-929-0
chemidplus :038433748
epa-srs :38433-74-8
  
other : 
 
references : 
jecfa number :469
fl. number :12.279
pubchem :3740253
  
synonyms :
3-(methyl thio) hexanal
3-methyl thiohexaldehyde
3-methyl thiohexanal
soluble in :
 alcohol
 heptane
 triacetin
insoluble in :
 water
(odor and/or flavor) blends with :
 acetoin
 acetoin acetate
 acetyl butyryl
 acetyl isobutyryl
 acetyl isovaleryl
 acetyl propionyl
 ascorbic acid
 bark carbaldehyde
 benzyl lactate
 butyl butyryl lactate
 butyl heptanoate
 butyl octanoate
 butyl undecylenate
sec-butyl-3-methyl but-2-ene thioate
 butyric acid
isobutyric acid
 butyroin
 cinnamyl benzoate
 coffee furanone
gamma-decalactone
6-decenoic acid
 diacetyl
 diacetyl trimer
5,5-dibutyl dihydrofuran-2(3H)-one
 dibutyl sulfide
alpha,alpha-dimethyl anisyl acetone
2,3-dimethyl pyrazine
3,7-dimethyl-6-octenoic acid
delta-dodecalactone
 ethyl lactate
2-ethyl pyrazine
2-ethyl pyridine
 ethyl undecanoate
3-(2-furyl) acrolein
2,3-heptane dione
(Z)-4-hepten-1-al
(Z)-3-hepten-1-ol
3-hepten-2-one
2-heptenoic acid
 heptyl heptanoate
 hexanal dihexyl acetal
3,4-hexane dione
(Z)-3-hexen-1-al
(Z)-3-hexen-1-yl butyrate
(Z)-3-hexenoic acid
1-hydroxy-2-butanone
 jasmin pyranone
 lilac acetaldehyde
 linalyl butyrate
 litsea cubeba oil
3-methyl butyl 2-furyl butyrate
2-methyl heptanoic acid
2-methyl-2-penten-1-al
 mimosa absolute
gamma-nonalactone
(E,E)-3,5-octadien-2-one
1-octen-3-yl butyrate
(E)-2-pentenoic acid
 prenyl isobutyrate
 propylene acetal
 sodium 4-methyl-2-oxovalerate
3-tetrahydrothiophenone
3,5,5-trimethyl hexanol
(E,E)-2,4-undecadien-1-al
 waxy lactone
(odor and/or flavor) used in :
 butter
 citrus
 fruit tropical fruit
 grass
 green
natural occurrence in :
found in nature



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