EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

methyl phenyl sulfide
methylsulfanylbenzene

Supplier Sponsors

Name:methylsulfanylbenzene
CAS Number: 100-68-5Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:202-878-2
FDA UNII:BB4K737YF4
Nikkaji Web:J3.592K
Beilstein Number:1904179
MDL:MFCD00008559
CoE Number:11533
XlogP3:2.70 (est)
Molecular Weight:124.20576000
Formula:C7 H8 S
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:459 methyl phenyl sulfide
FLAVIS Number:12.162 (Old)
DG SANTE Food Flavourings:12.162 methyl phenyl sulfide
FEMA Number:3873 methyl phenyl sulfide
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 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 mm/Hg @ 25.00 °C. (est)
Flash Point: 135.00 °F. TCC ( 57.22 °C. )
logP (o/w): 2.740
Soluble in:
 alcohol
 oils
 water, 442.6 mg/L @ 25 °C (est)
 water, 506 mg/L @ 25 °C (exp)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: solvent
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
solvent spicy woody sawdust
Odor Description:at 0.10 % in propylene glycol. toluene solvent spicy woody sawdust
solvent spicy pungent woody sawdust
Odor Description:at 0.10 % in ethyl alcohol. Toluene solvent, spicy, pungent, woody sawdust
Mosciano, Gerard P&F 24, No. 6, 10, (1999)
Flavor Type: solvent
solvent woody coffee roasted coffee
Taste Description: at 0.02 - 0.50 ppm. Solventy, woody, roasted coffee
Mosciano, Gerard P&F 24, No. 6, 10, (1999)
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Beijing Lys Chemicals
Methyl Phenyl Sulfide
BOC Sciences
For experimental / research use only.
Thioanisole
EMD Millipore
For experimental / research use only.
Methyl Phenyl Sulfide
Parchem
methyl phenyl sulfide
Penta International
METHYL PHENYL SULFIDE, Kosher
Santa Cruz Biotechnology
For experimental / research use only.
Thioanisole
Sigma-Aldrich
For experimental / research use only.
Thioanisole analytical standard
TCI AMERICA
For experimental / research use only.
Thioanisole >99.0%(GC)
Tengzhou Jitian Aroma Chemiclal
Methyl Phenyl Sulfide
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 22 - Harmful if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
intravenous-mouse LD50 56 mg/kg
U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00184

oral-rat LD50 891 mg/kg
Pesticide Biochemistry and Physiology. Vol. 1, Pg. 356, 1971.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavoring agents
Recommendation for methyl phenyl sulfide usage levels up to:
 not 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)
Structure Class: II
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 18
 average usual ppmaverage maximum ppm
baked goods: 0.060001.00000
beverages(nonalcoholic): 0.200002.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: 0.010000.04000
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: 0.100001.00000
granulated sugar: --
gravies: 0.100001.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 0.400004.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 0.500001.00000
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --
 
Safety References:
European Food Safety Athority(efsa):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf

Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 1 (FGE.91Rev1): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev3 (2011)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev5 (2012)
View page or View pdf

EPI System: View
Cancer Citations:Search
Toxicology Citations:Search
Env. Mutagen Info. Center:Search
EPA Substance Registry Services (TSCA):100-68-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7520
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
methylsulfanylbenzene
Chemidplus:0000100685
RTECS:DA6200000 for cas# 100-68-5
 
References:
 methylsulfanylbenzene
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):7520
Pubchem (sid):134972860
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS):View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB34448
FooDB:FDB012855
Export Tariff Code:2930.90.2900
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:Methyl phenyl sulfide
 
Potential Blenders and core components note
For Odor
anise
star
anise oil CO2 extract
FL/FR
balsamic
benzoin absolute replacer
FL/FR
croton glabellus bark extract
FL/FR
frankincense absolute
FL/FR
guaiyl acetate
FL/FR
myrrh oil CO2 extract
FL/FR
opoponax absolute (balsamodendron kafal)
FL/FR
earthy
3-
octanol
FL/FR
floral
lavender oil
FL/FR
mimosa absolute
FL/FR
mimosa absolute france
FL/FR
mimosa absolute india
FL/FR
green
alpha-
elemol
FL/FR
octanal diethyl acetal
FL/FR
perilla alcohol
FL/FR
herbal
anthemis nobilis flower oil roman
FL/FR
apium graveolens seed oil
FL/FR
sweet
basil absolute
FL/FR
canarium luzonicum oil
FL/FR
clary sage oil france
FL/FR
dill seed oil
FL/FR
dill seed oil CO2 extract
FL/FR
linalyl acetate
FL/FR
curled
parsley seed oil
FL/FR
petroselinum crispum seed oil CO2 extract
FL/FR
salvia sclarea distillates
FL/FR
theaspirane
FL/FR
orris
eugenyl formate
FL/FR
para-iso
propyl acetophenone
FL/FR
phenolic
4-
methyl-2,6-dimethoxyphenol
FL/FR
2-iso
propyl phenol
FL/FR
spicy
allspice berry absolute
FL/FR
artemisia dracunculus herb oil
FL/FR
cardamom seed oil CO2 extract
FL/FR
carvacrol
FL/FR
caryophyllene
FL/FR
beta-
caryophyllene
FL/FR
alpha-
caryophyllene alcohol
FL/FR
cascarilla oil replacer
FL/FR
cassia bark oil china
FL/FR
cassia leaf oil
FL/FR
cinnamon bark absolute
FL/FR
cinnamon bark oil
FL/FR
cinnamon bark oil (cinnamomum zeylanicum) india
FL/FR
cinnamon bark oil ceylon
FL/FR
cinnamon leaf oil ceylon
FL/FR
cinnamon oleoresin ceylon
FL/FR
clove bud absolute
FL/FR
clove bud oil
FL/FR
clove bud oil CO2 extract
FL/FR
clove leaf oil
FL/FR
clove stem oil
FL/FR
croton eluteria bark oil
FL/FR
eugenyl acetate
FL/FR
galangal root oil
FL/FR
ginger oleoresin africa
FL/FR
ginger root oil brazil
FL/FR
ginger root oil china
FL/FR
grains of paradise oil
FL/FR
laurus nobilis leaf oil
FL/FR
mace absolute
FL/FR
mace oil
FL/FR
myristica fragrans fruit extract
FL/FR
myristica fragrans seed tincture
FL/FR
nutmeg oil
FL/FR
nutmeg oleoresin
FL/FR
black
pepper absolute
FL/FR
black
pepper oil CO2 extract
FL/FR
pepper tree berry absolute
FL/FR
pepper tree berry oil
FL/FR
piper longum fruit oil
FL/FR
piper longum fruit oil CO2 extract
FL/FR
(E)-
tiglic acid
FL/FR
turmeric root absolute
FL/FR
zingiber officinale root extract
FL/FR
zingiber officinale root tincture
FL/FR
terpenic
para-
cymene
FL/FR
pine needle oil dwarf
FL/FR
vanilla
vanillin propylene glycol acetal
FL/FR
woody
bornyl valerate
FL/FR
caryophyllene formate
FL/FR
beta-
caryophyllene oxide
FL/FR
curcuma zedoaria bark extract
FL/FR
frankincense resinoid
FL/FR
(E)-
germacrene D
FL/FR
guaiacwood oil
FL/FR
guaiacyl acetate
FL/FR
juniper berry oleoresin
FL/FR
4-iso
propyl phenol
FL/FR
sabinene
FL/FR
spicy pentanone
FL/FR
spikenard oil
FL/FR
spikenard oil CO2 extract
FL/FR
thuja occidentalis leaf oil
FL/FR
zedoary bark oil
FL/FR
zedoary root oil
FL/FR
zedoary root oil CO2 extract
FL/FR
For Flavor
No flavor group found for these
alpha-
caryophyllene alcohol
FL/FR
caryophyllene formate
FL/FR
croton glabellus bark extract
FL/FR
alpha-
elemol
FL/FR
eugenyl formate
FL/FR
(E)-
germacrene D
FL/FR
grains of paradise oil
FL/FR
guaiyl acetate
FL/FR
laurus nobilis leaf oil
FL/FR
piper longum fruit oil CO2 extract
FL/FR
spikenard oil
FL/FR
spikenard oil CO2 extract
FL/FR
anise
anise
star
anise oil CO2 extract
FL/FR
balsamic
benzoin absolute replacer
FL/FR
myrrh oil CO2 extract
FL/FR
opoponax absolute (balsamodendron kafal)
FL/FR
brown
(E)-
tiglic acid
FL/FR
burnt
4-iso
propyl phenol
FL/FR
cooling
theaspirane
FL/FR
floral
linalyl acetate
FL/FR
fruity
spicy pentanone
FL/FR
green
canarium luzonicum oil
FL/FR
octanal diethyl acetal
FL/FR
herbal
anthemis nobilis flower oil roman
FL/FR
apium graveolens seed oil
FL/FR
sweet
basil absolute
FL/FR
clary sage oil france
FL/FR
dill seed oil
FL/FR
dill seed oil CO2 extract
FL/FR
lavender oil
FL/FR
curled
parsley seed oil
FL/FR
petroselinum crispum seed oil CO2 extract
FL/FR
salvia sclarea distillates
FL/FR
medicinal
frankincense absolute
FL/FR
musty
3-
octanol
FL/FR
nutty
nutty thiazole
FL
phenolic
4-
methyl-2,6-dimethoxyphenol
FL/FR
pine
pine needle oil dwarf
FL/FR
smoky
prosopis juliflora wood extract
FL
solvent
2-iso
propyl phenol
FL/FR
spicy
allspice berry absolute
FL/FR
artemisia dracunculus herb oil
FL/FR
cardamom seed oil CO2 extract
FL/FR
carvacrol
FL/FR
caryophyllene
FL/FR
beta-
caryophyllene
FL/FR
cascarilla oil replacer
FL/FR
cassia bark oil china
FL/FR
cassia leaf oil
FL/FR
cinnamon bark absolute
FL/FR
cinnamon bark oil
FL/FR
cinnamon bark oil (cinnamomum zeylanicum) india
FL/FR
cinnamon bark oil ceylon
FL/FR
cinnamon leaf oil ceylon
FL/FR
cinnamon oleoresin ceylon
FL/FR
clove bud absolute
FL/FR
clove bud oil
FL/FR
clove bud oil CO2 extract
FL/FR
clove leaf oil
FL/FR
clove stem oil
FL/FR
croton eluteria bark oil
FL/FR
eugenyl acetate
FL/FR
galangal root oil
FL/FR
ginger oleoresin africa
FL/FR
ginger root oil brazil
FL/FR
ginger root oil china
FL/FR
mace absolute
FL/FR
mace oil
FL/FR
myristica fragrans fruit extract
FL/FR
myristica fragrans seed tincture
FL/FR
nutmeg oil
FL/FR
nutmeg oleoresin
FL/FR
black
pepper absolute
FL/FR
black
pepper oil CO2 extract
FL/FR
white
pepper oleoresin
FL
pepper tree berry absolute
FL/FR
pepper tree berry oil
FL/FR
piper longum fruit oil
FL/FR
para-iso
propyl acetophenone
FL/FR
turmeric oleoresin
FL
turmeric root absolute
FL/FR
zingiber officinale root extract
FL/FR
zingiber officinale root tincture
FL/FR
terpenic
para-
cymene
FL/FR
vanilla
vanillin propylene glycol acetal
FL/FR
waxy
mimosa absolute
FL/FR
mimosa absolute france
FL/FR
mimosa absolute india
FL/FR
woody
bornyl valerate
FL/FR
beta-
caryophyllene oxide
FL/FR
curcuma zedoaria bark extract
FL/FR
frankincense resinoid
FL/FR
guaiacwood oil
FL/FR
guaiacyl acetate
FL/FR
juniper berry oleoresin
FL/FR
perilla alcohol
FL/FR
sabinene
FL/FR
thuja occidentalis leaf oil
FL/FR
zedoary bark oil
FL/FR
zedoary root oil
FL/FR
zedoary root oil CO2 extract
FL/FR
 
Potential Uses:
FLcherry
FLmint
 timber
FLwhiskey
FRwoody
 
Occurrence (nature, food, other):note
 coffee
Search PMC Picture
 
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
 

Articles:

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.
 
Notes:
Found in coffee. Flavouring agent for baked and meat products and seaonings. Food additive listed in the Food Additive Database (Jan. 2001)
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