Identification

Namemethyl phenyl sulfide
IUPACmethylsulfanylbenzene
CAS Number100-68-5
EINECS202-878-2
FDA UNIIBB4K737YF4
Molecular FormulaC7 H8 S
Molecular Weight124.20576000
MDL NumberMFCD00008559
Nikkaji NumberJ3.592K
Beilstein1904179
CoE Number11533
XlogP32.70 (est)

Regulatory

JECFA Food Flavoring459 methyl phenyl sulfide
DG SANTE Food Flavourings12.162 methyl phenyl sulfide
FEMA Number3873
FDANo longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF)100-68-5 ; METHYL PHENYL SULFIDE

Physical Properties

Appearance colorless to pale yellow clear liquid (est)
Assay 98.00 to 100.00
Food Chemicals Codex Listed No
Specific Gravity 0.95800 to 0.96800 @ 25.00 °C.
Pounds per Gallon - (est). 7.972 to 8.055
Refractive Index 1.53200 to 1.55100 @ 20.00 °C.
Melting Point -15.00 °C. @ 760.00 mm Hg
Boiling Point 188.00 to 193.00 °C. @ 760.00 mm Hg
Vapor Pressure 0.662000 mmHg @ 25.00 °C. (est)
Flash Point 135.00 °F. TCC ( 57.22 °C. )
logP (o/w) 2.740
Soluble in alcohol
Insoluble in water

Organoleptic Properties

Odor Description
at 0.10 % in propylene glycol.
at 0.10 % in ethyl alcohol.
Taste Description at 0.02 - 0.50 ppm.

Safety Information

Preferred SDSView
European informationMost important hazard(s):
Oral/Parenteral Toxicityintravenous-mouse LD50 56 mg/kg
Dermal ToxicityNot determined
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements', 'U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00184']

Safety in Use

Categoryflavoring agents
Recommendation for methyl phenyl sulfide usage levels up tonot for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU)0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA)0.40 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI)ND (μg/person/day)
Threshold of Concern540 (μg/person/day)
Structure ClassII
baked goods0.06000
beverages(nonalcoholic)0.20000
beverages(alcoholic)-
breakfast cereal-
cheese-
chewing gum-
condiments / relishes-
confectionery froastings-
egg products-
fats / oils0.01000
fish products-
frozen dairy-
fruit ices-
gelatins / puddings0.10000
granulated sugar-
gravies0.10000
hard candy-
imitation dairy-
instant coffee / tea-
jams / jellies-
meat products0.40000
milk products-
nut products-
other grains-
poultry-
processed fruits-
processed vegetables-
reconstituted vegetables-
seasonings / flavors0.50000
snack foods-
soft candy-
soups-
sugar substitutes-
sweet sauces-

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Potential Uses

FL cherry FL mint timber FL whiskey FR woody

Natural Occurrence

coffee PMC

Synonyms

benzene, (methylthio)- methyl phenyl sulphide methyl phenyl thioether methyl phenylsulfide methyl thio) benzene methyl-phenyl sulfide methylphenylsulfide methylsulfanyl)benzene methylsulfanylbenzene methylthio)benzene phenyl methyl sulfide phenyl thiomethane 1- phenyl-1-thiaethane 1- phenyl-1-thioethane phenylthiomethane sulfide, methyl phenyl (1- thiaethyl) benzene (1- thiaethyl)benzene thioanisol thioanisole US Patents: 3,952,024 - Furfurylthioacetone PubMed: Synthesis of isotopically labeled 1,3-dithiane. US Patents: Certain 2,5-dimethyl-3-thiopyrazines PubMed: Hypochlorous acid turn-on boron dipyrromethene probe based on oxidation of methyl phenyl sulfide. US Patents: Flavoring agent PubMed: Highly enantioselective oxidation of phenyl methyl sulfide and its derivatives into optically pure (S)-sulfoxides with Rhodococcus sp. CCZU10-1 in an n-octane-water biphasic system. PubMed: Heterometallic cerium(IV) perrhenate, permanganate, and molybdate complexes supported by the imidodiphosphinate ligand [N(i-Pr2PO)2]-. PubMed: High cell density cultivation of Pseudomonas putida strain HKT554 and its application for optically active sulfoxide production. PubMed: The oxidative properties of a manganese(IV) hydroperoxide moiety and its relationships with the corresponding manganese(IV) oxo and hydroxo moieties. PubMed: The use of stable isotope labelling for the analytical chemistry of drugs. PubMed: Diruthenium(II,III) tetramidates as a new class of oxygenation catalysts. PubMed: The effect of solvent on the catalytic properties of microperoxidase-11. PubMed: Resolution of racemic sulfoxides with high productivity and enantioselectivity by a Rhodococcus sp. strain as an alternative to biooxidation of prochiral sulfides for efficient production of enantiopure sulfoxides. PubMed: Synthesis and properties of chiral pyrazolidines derived from (+)-pulegone. PubMed: Synthesis, characterization, and application of vanadium-salan complexes in oxygen transfer reactions. PubMed: Polystyrene bound oxidovanadium(IV) and dioxidovanadium(V) complexes of histamine derived ligand for the oxidation of methyl phenyl sulfide, diphenyl sulfide and benzoin. PubMed: Cyclodextrin inclusion compounds of vanadium complexes: structural characterization and catalytic sulfoxidation. PubMed: Protein engineering of toluene monooxygenases for synthesis of chiral sulfoxides. PubMed: catena-Poly[[chlorido(methyl phenyl sulfide-κS)mercury(II)]-μ-chlorido]. PubMed: Removal of malodorous organic sulfides with molecular oxygen and visible light over metal phthalocyanine. PubMed: Synthesis, characterization, and structures of oxovanadium(V) complexes of Schiff bases of beta-amino alcohols as tunable catalysts for the asymmetric oxidation of organic sulfides and asymmetric alkynylation of aldehydes. PubMed: Synthesis, characterization, reactivity, and catalytic potential of model vanadium(IV, V) complexes with benzimidazole-derived ONN donor ligands. PubMed: Selective synthesis of sulfoxides from sulfides using ultrasound. PubMed: Selective catalytic oxidation of organosulfur compounds with tert-butyl hydroperoxide. PubMed: Effects of the environment on microperoxidase-11 and on its catalytic activity in oxidation of organic sulfides to sulfoxides. PubMed: Fe2+-catalyzed heterolytic RO-OH bond cleavage and substrate oxidation: a functional synthetic non-heme iron monooxygenase system. PubMed: Oxidation of organic sulfides by vanadium haloperoxidase model complexes. PubMed: Enantioselective Sulfoxidation Catalyzed by Vanadium Haloperoxidases. PubMed: Sulfoxidation mechanism of vanadium bromoperoxidase from Ascophyllum nodosum. Evidence for direct oxygen transfer catalysis. PubMed: Reactions of sulfides with S-330, a potential decontaminant of sulfur mustard in formulations. PubMed: Chloroperoxidase-catalyzed enantioselective oxidation of methyl phenyl sulfide with dihydroxyfumaric acid/oxygen or ascorbic acid/oxygen as oxidants. PubMed: Oxidation reactions by prostaglandin cyclooxygenase-hydroperoxidase. PubMed: Deuterium isotope effects during formation of phenols by hepatic monoxygenases. Evidence for an alternative to arene oxide pathway.