tris(methyl thio) methane
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IUPAC name :tris(methylsulfanyl)methane
InChI :InChI=1/C4H10S3/c1-5-4(6-2)7-3/h4H,1-3H3
InChIKey :YFMZQCCTZUJXEB-UHFFFAOYAW
SMILES :CSC(SC)SC
cas number :5418-86-0
beilstein number :1733825
molar refractivity :44.53 ± 0.3 cm3
parachor :340.6 ± 4.0 cm3
index of refraction :1.564 ± 0.02
surface tension :38.3 ± 3.0 dyne/cm
density :1.127 ± 0.06 g/cm3
polarizability :17.65 ± 0.5 10-24cm3
XlogP : 2.50
molecular weight : 154.3172000 (IUPAC)
formula :C4 H10 S3
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Frutarom :TRIS(METHYLTHIOMETHANE)
≥99.00%, NI, Kosher
Odor:  Earthy, Mushroom, Musty, Truffle
Suggested Uses: Mushroom, Tomato
SAFC Global® :Tris(methylthio)methane
≥98%
organoleptics :
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  		earthy mushroom musty truffle
properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.15000 to 1.16000 @ 20.00 °C.
pounds per gallon - calc. : 9.580 to 9.664
refractive index :1.57300 to 1.58300 @ 20.00 °C.
melting point : 16.00 °C. @ 760.00 mm Hg
boiling point : 102.00 °C. @ 15.00 mm Hg
boiling point : 70.00 to 72.00 °C. @ 2.00 mm Hg
vapor pressure :0.15300 mm/Hg @ 25.00 °C.
flash point : 204.00  °F.  TCC  ( 95.56 °C. )
logP (o/w) : 2.61
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 37/39 - Wear suitable 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
 
recommendation for tris(methyl thio) methane fragrance usage levels up to :
 not for fragrance use.
safety references :
EPI System :view
 
WGK Germany :3
 
 
 
 
tris(methylsulfanyl)methane
chemidplus :005418860
EPA Substance Registry Services :5418-86-0
dtp/nci :10536
references :
 
tris(methylsulfanyl)methane
NIST Chemistry WebBook :639633826
pubchem :714920
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
3-methyl thio-2,4-dithiapentane
 tris(methylsulfanyl)methane
soluble in :
 water
potential blenders :    note
 acetyl ethyl carbinolFL
(E)-benzyl tiglateFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
4-carvomenthenolFL/FR
(E)-2-decen-1-alFL/FR
1-decen-3-olFL/FR
 dibenzyl etherFL/FR
 dimethyl sulfoxideFL
6,8-dimethyl-2-nonanolFR
 geosminFL/FR
 ginger oleoresinFL
 herbal pyranFR
(Z)-3-hexen-1-yl tiglateFL/FR
 leaf acetalFL/FR
 melon acetalFL/FR
 methyl 2-furoateFL/FR
 methyl laurateFL/FR
1-(methyl thio)-2-butanoneFL
 methyl thiol isovalerateFL
2-methyl-4-phenyl butanalFL/FR
2-naphthyl mercaptanFL
(Z)-3-nonen-1-olFL/FR
1-nonen-3-olFL/FR
 nonyl octanoateFL/FR
 oakmoss absoluteFL/FR
1,8-octane dithiolFL
3-octanolFL/FR
3-octanoneFL/FR
3-octen-2-olFL/FR
(3R)-1-octen-3-olFL/FR
1-octen-3-oneFL/FR
1-octen-3-yl butyrateFL/FR
2-octen-4-oneFL/FR
 octyl 2-furoateFL
 octyl acetateFL/FR
 octyl propionateFL/FR
(E)-2-penten-1-ol 
2-pentyl-1-buten-3-oneFL
 phenethyl butyl etherFR
 phenethyl furoateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
2-phenyl propionaldehyde dimethyl acetalFL/FR
2-phenyl propionaldehyde ethylene glycol acetalFR
2,3,5-trimethyl pyrazineFL
2,4,6-trithiaheptane 10% in triacetinFL
potential uses :
 earth humus
 mushroom
 truffle
natural occurrence in :    note
 found in nature  

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