benzyl methyl sulfide
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IUPAC name :methylsulfanylmethylbenzene
InChI :InChI=1/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey :OFQPKKGMNWASPN-UHFFFAOYAM
SMILES :CSCC1=CC=CC=C1
cas number :766-92-7
(EINECS) number :212-174-7
fema number :3597
jecfa number :460
fl. number :12.077
molar refractivity :43.79 ± 0.3 cm3
parachor :334.5 ± 4.0 cm3
index of refraction :1.556 ± 0.02
surface tension :36.3 ± 3.0 dyne/cm
density :1.014 ± 0.06 g/cm3
polarizability :17.36 ± 0.5 10-24cm3
XlogP : 2.80
XlogP3 : 1.90
molecular weight : 138.2300000 (IUPAC)
formula :C8 H10 S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Endeavour :Benzyl methyl sulphide
98%
Frutarom :BENZYL METHYL SULPHIDE
≥99.00%, NI, Kosher
Odor:  Burnt, Meaty, Roast
Penta :benzyl methyl sulfide
Pfaltz & Bauer :Benzyl Methyl Sulfide
98%
TCI AMERICA :Benzyl Methyl Sulfide
>98.0%(GC)

organoleptics :
odor type :burnt
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in propylene glycol.  
roasted burnt beef pork lamb chicken

properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.01500 to 1.02000 @ 25.00 °C.
pounds per gallon - calc. : 8.446 to 8.487
refractive index :1.56300 to 1.57300 @ 20.00 °C.
boiling point : 196.00 to 198.00 °C. @ 760.00 mm Hg
boiling point : 87.00 to 88.00 °C. @ 11.00 mm Hg
vapor density :4.7 ( Air = 1 )
flash point : 161.00  °F.  TCC  ( 71.67 °C. )
logP (o/w) : 2.63

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 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 :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.13 (μg/capita/day)
 
recommendation for benzyl methyl sulfide usage levels up to :
 not for fragrance use.

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
WISER :UN 3334
 
 
 
 methylsulfanylmethylbenzene
(EINECS) number :212-174-7
chemidplus :000766927
EPA Substance Registry Services :766-92-7
dtp/nci :75125

references :
 methylsulfanylmethylbenzene
fl. number :12.077
jecfa number :460
NIST Chemistry WebBook :1359622030
pubchem :156369

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 methyl benzyl sulfide
(methyl thio) methyl benzene
alpha-(methyl thio) toluene
((methyl thio)methyl) benzene
 methyl thiomethyl benzene
(methyl thiomethyl) benzene
alpha-methyl thiotoluene
 methylsulfanylmethylbenzene
1-phenyl-2-thiapropane

soluble in :
 fats
 propylene glycol

insoluble in :
 water

(odor and/or flavor) blends with :
2-acetyl-2-thiazoline
3-acetyl-2,5-dimethyl thiophene
4-allyl-2,6-dimethoxyphenol
2-butenoic acid
2-isobutyl-4,5-dimethyl oxazole
 coffee difuran
2,4-dimethyl thiazole
6,8-dimethyl-2-nonanol
4,5-dimethyl-2-propyl oxazole
2,5-dimethyl-4-ethyl oxazole
 fish thiol
 furfuryl thioacetate
 hexyl mercaptan
 meaty dithiane
3-mercapto-2-butanone
2-methyl 3-(methyl thio) furan 10% in triacetin
4-methyl nonanoic acid
3-methyl-2-butane thiol
2-methyl-3-tetrahydrofuran thiol
2,4-octadien-1-ol
isopropyl mercaptan
2-pyridinyl methane thiol

(odor and/or flavor) used in :
 beef roasted beef

natural occurrence in :
beef cooked beef



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