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
Molar Refractivity :43.79 ± 0.3 cm3 (est)
Parachor :334.5 ± 4.0 cm3 (est)
Index of Refraction :1.556 ± 0.02 (est)
Surface Tension :36.3 ± 3.0 dyne/cm (est)
Density :1.014 ± 0.06 g/cm3 (est)
Polarizability :17.36 ± 0.5 10-24cm3 (est)
XlogP : 2.80 (est)
XlogP3 : 1.90 (est)
Molecular Weight : 138.2300000 (IUPAC) (PT) (112)
Formula :C8 H10 S
NMR Predictor :Predict
 
 
Category :flavoring agents
EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring :Benzyl methyl sulfide.
Fl@vouring Number : 12.077
FDA Mainterm : BENZYL METHYL SULFIDE.
Suppliers :
Endeavour :Benzyl methyl sulphide
98%
Frutarom :BENZYL METHYL SULPHIDE
≥99.00%, NI, Kosher
Odor:  Burnt, Meaty, Roast
Suggested Uses: Coffee, Savoury
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 - est. : 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 Ppoint : 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 :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.13 (μg/capita/day)
Structure Class :II
 
Recommendation for benzyl methyl sulfide fragrance 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
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
Potential Blenders :    note
2-acetyl-2-thiazolineFL
3-acetyl-2,5-dimethyl thiopheneFL
4-allyl-2,6-dimethoxyphenolFL
2-butenoic acidFL
2-isobutyl-4,5-dimethyl oxazoleFL
 coffee difuranFL
2,4-dimethyl thiazoleFL
6,8-dimethyl-2-nonanolFR
4,5-dimethyl-2-propyl oxazoleFL
2,5-dimethyl-4-ethyl oxazoleFL
 fish thiolFL
 furfuryl thioacetateFL
 hexyl mercaptanFL
 meaty dithianeFL
3-mercapto-2-butanoneFL
2-methyl 3-(methyl thio) furanFL
4-methyl nonanoic acidFL
3-methyl-2-butane thiolFL
2-methyl-3-tetrahydrofuran thiolFL
2,4-octadien-1-olFL
isopropyl mercaptanFL
2-pyridinyl methane thiolFL
Potential Uses :
 beef roasted beef 
Natural Occurrence in :    note
 beef cooked beef  


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