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
formula :C4 H10 S3
 
 
export tariff code :unspecified
fda reg :unspecified
 

Suppliers :
Oxford Chemicals Ltd :TRIS(METHYLTHIOMETHANE)
≥99.00%, NI, Kosher
Sigma-Aldrich-SAFC :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
logp : 2.61

safety :
most important hazard(s) : Xi - Irritant
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
flash point ( Deg. F. ) : 204.00  °F.  TCC  ( 95.56 °C. )
recommendation for tris(methyl thio) methane usage levels up to :
  0.1000 % in the fragrance concentrate.

safety references :
EPI System :view
 
 
 tris(methylsulfanyl)methane
chemidplus :005418860
EPA Substance Registry Services :5418-86-0
NLM Chemical Carcinogenesis Research Information System :5418-86-0
NLM Developmental and Reproductive Toxicity :5418-86-0
NLM Env. Mutagen Info. Center :5418-86-0
NLM GENetic TOXicology :5418-86-0
dtp/nci :10536

references :
 tris(methylsulfanyl)methane
pubchem :714920
NIST Chemistry WebBook :639633826

other :
synonyms :
3-methyl thio-2,4-dithiapentane
tris(methyl thio) methane

soluble in :
 water

(odor and/or flavor) blends with :
 acetyl ethyl carbinol
(E)-benzyl tiglate
 butyl lactate
 butyl laevo-lactate
4-carvomenthenol
(E)-2-decen-1-al
1-decen-3-ol
 dibenzyl ether
 dimethyl sulfoxide
6,8-dimethyl-2-nonanol
 geosmin
 ginger oleoresin
 herbal pyran
(Z)-3-hexen-1-yl tiglate
 leaf acetal
 melon acetal
 methyl 2-furoate
 methyl laurate
1-(methyl thio)-2-butanone
 methyl thiol isovalerate
2-methyl-4-phenyl butanal
2-naphthyl mercaptan
(Z)-3-nonen-1-ol
1-nonen-3-ol
 nonyl octanoate
 oakmoss absolute
1,8-octane dithiol
3-octanol
3-octanone
3-octen-2-ol
(3R)-1-octen-3-ol
1-octen-3-one
1-octen-3-yl butyrate
2-octen-4-one
 octyl 2-furoate
 octyl acetate
 octyl propionate
(E)-2-penten-1-ol
2-pentyl-1-buten-3-one
 phenethyl butyl ether
 phenethyl furoate
 phenyl acetaldehyde dimethyl acetal
2-phenyl propionaldehyde dimethyl acetal
2-phenyl propionaldehyde ethylene glycol acetal
2,3,5-trimethyl pyrazine
2,4,6-trithiaheptane 10% in triacetin

(odor and/or flavor) used in :
 earth humus
 mushroom
 truffle

natural occurrence in :
found in nature



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