ortho-thioguaiacol
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IUPAC name :2-methoxybenzenethiol
InChI :InChI=1/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChIKey :DSCJETUEDFKYGN-UHFFFAOYAB
SMILES :COC1=CC=CC=C1S
cas number :7217-59-6
(EINECS) number :230-605-7
beilstein number :2042178
fema number :4159
coe number :11880
jecfa number :1666
fl. number :12.139
molar refractivity :41.10 ± 0.3 cm3
parachor :312.4 ± 4.0 cm3
index of refraction :1.565 ± 0.02
surface tension :37.7 ± 3.0 dyne/cm
density :1.112 ± 0.06 g/cm3
polarizability :16.29 ± 0.5 10-24cm3
XlogP : 2.30
molecular weight : 140.2028200 (IUPAC)
formula :C7 H8 O S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Endeavour :2-Methoxythiophenol
98%
Penta :2-methoxythiophenol
SAFC Global® :2-Methoxythiophenol
≥97%
Odor:  caramel; coffee; smoky
Treatt :2-Mercaptoanisole
Odor:  Roast barley; earthy, coffee
organoleptics :
odor type :meaty
odor strength :very high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 1.00 % in propylene glycol.  		meaty smoked sausage powdery sweet spicy phenolic sulfurous
Luebke, William tgsc, (2006)
odor sample from :Sigma-Aldrich Inc.
taste description:
at 1.00 ppm in water.  		meaty sausage
Luebke, William tgsc, (2006)
substantivity :4 hour(s) at 1.00 % in propylene glycol
properties :
appearence :pale yellow to yellow clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.13700 to 1.14900 @ 25.00 °C.
pounds per gallon - calc. : 9.461 to 9.561
refractive index :1.58900 to 1.59500 @ 20.00 °C.
boiling point : 99.00 °C. @ 8.00 mm Hg
boiling point : 225.00 to 228.00 °C. @ 760.00 mm Hg
flash point : 204.00  °F.  TCC  ( 95.56 °C. )
logP (o/w) : 2.24
safety :
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 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 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    1740.00  mg/kg
Food and Cosmetics Toxicology. Vol. 19, Pg. 753, 1981.

Oral-Mouse    1560.00  mg/kg
Food and Cosmetics Toxicology. Vol. 19, Pg. 753, 1981.

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
 
recommendation for ortho-thioguaiacol fragrance usage levels up to :
 not for fragrance use.
 
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 on the "LIBRARY" link.
publication number : 22
 average usual ppmaverage maximum ppm
baked goods : 0.400002.00000
beverages(nonalcoholic) : 0.200001.00000
beverages(alcoholic) : --
breakfast cereal : 0.200001.00000
cheese : 0.400002.00000
chewing gum : --
condiments / relishes : 0.200001.00000
confectionery froastings : 0.400002.00000
egg products : --
fats / oils : 0.200001.00000
fish products : 0.100000.40000
frozen dairy : 0.400002.00000
fruit ices : 0.400002.00000
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : 0.400002.00000
instant coffee / tea : --
jams / jellies : --
meat products : 0.100000.40000
milk products : 0.400002.00000
nut products : --
other grains : 0.200001.00000
poultry : 0.100000.40000
processed fruits : 0.300001.50000
processed vegetables : 0.300001.50000
reconstituted vegetables : --
seasonings / flavors : 0.200001.00000
snack foods : --
soft candy : --
soups : 0.200001.00000
sugar substitutes : --
sweet sauces : 0.200001.00000
safety references :
EPI System :view
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3334
 
WGK Germany :3
 
 
 
 
2-methoxybenzenethiol
(EINECS) number :230-605-7
RTECS :DC1790000 for cas# 7217-59-6
chemidplus :007217596
EPA Substance Registry Services :7217-59-6
references :
 
2-methoxybenzenethiol
fl. number :12.139
jecfa number :1666
NIST Chemistry WebBook :4136137556
pubchem :166208
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-mercaptoanisole
2-methoxybenzene thiol
ortho-methoxybenzene thiol
2-methoxybenzene-1-thiol
2-methoxybenzenethiol
2-methoxythiophenol
ortho-methoxythiophenol
soluble in :
 alcohol
 propylene glycol
insoluble in :
 water
stability :
 stable in most media
potential blenders :    note
4-acetyl-2-methyl pyrimidineFL
4-allyl-2,6-dimethoxyphenolFL
4-aminobutyric acidFL
 amyl mercaptanFL
 anisyl propanal / methyl anthranilate schiff's baseFR
 bacon dithiazineFL
1,3-butane dithiolFL
2,3-butane dithiolFL
2-(2-butyl)-4,5-dimethyl-3-thiazolineFL
 butyraldehydeFL
 coffee difuranFL
 cyclopropyl (E,Z)-2,6-nonadienamideFL
2,5-diethyl thiazoleFL
3,5-diethyl-2-methyl pyrazineFL
2,5-diethyl-3-methyl pyrazineFL
 difurfuryl sulfideFL
2,5-dihydroxy-1,4-dithianeFL
N-(2,4-dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamideFL
N-(2-(3,4-dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amideFL
2,5-dimethyl furanFL
para-alpha-dimethyl styreneFL/FR
 dimethyl tetrasulfideFL
2,6-dimethyl thiophenolFL
 dimethyl trisulfideFL/FR
4,5-dimethyl-2-ethyl-3-thiazolineFL
3,7-dimethyl-2,6-octadien-1-yl cyclopropyl carboxamideFL
2,6-dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanoneFL
2,5-dimethyl-3-furan thiolFL
bis(2,5-dimethyl-3-furyl) disulfideFL
2,5-dimethyl-3-thiofuroyl furanFL
1,1-ethane dithiol 1% in ethanolFL
 ethyl (E,Z)-2,6-nonadienamideFL
S-ethyl 2-acetyl aminoethane thioateFL
 ethyl 3-mercaptopropionateFL/FR
 ethyl 4-(acetyl thio) butyrateFL
 ethyl cinnamateFL/FR
S-ethyl thioacetateFL
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazolineFL
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazolineFL
 fish thiolFL
 furfuryl isopropyl sulfideFL
4-furfuryl thio-2-pentanoneFL
 guaiacwood oilFL/FR
 guaiacyl phenyl acetateFL/FR
 hazelnut pyrazineFL/FR
N-(heptan-4-yl)benzo(D)(1,3)dioxole-5-carboxamideFL
1,6-hexane dithiolFL
 hexyl mercaptanFL
 meaty dithianeFL
4-mercapto-2-pentanone 1% in acetoinFL
2-mercapto-3-pentanoneFL
2-mercaptomethyl pyrazineFL
2-mercaptopropionic acidFL
N1-(2-methoxy-4-methyl benzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamideFL
N1-(2-methoxy-4-methyl benzyl)-N2-2(2-(5-methyl pyridin-2-yl)ethyl) oxalamideFL
 methyl 2-methyl-3-furyl disulfideFL
2-methyl 3-(methyl thio) furan 10% in triacetinFL
4-methyl 4-mercaptopentan-2-one 1% in pgFL/FR
 methyl dihydrofuran thiolFL
4-methyl nonanoic acidFL
2-methyl pyrazineFL/FR
2-methyl thiazolidineFL
2-(methyl thio) ethanolFL
12-methyl tridecanalFL
2-methyl-1-methyl thio-2-buteneFL
3-methyl-2-butane thiolFL
2-methyl-3-(methyl thio) pyrazineFL/FR
2-methyl-3-furyl tetrasulfideFL
bis(2-methyl-3-furyl) disulfideFL
S-(2-methyl-3-furyl) ethane thioateFL
3-((2-methyl-3-furyl)thio)-4-heptanoneFL
4-((2-methyl-3-furyl)thio)-5-nonanoneFL
2-methyl-3-tetrahydrofuran thiolFL
2-naphthyl mercaptanFL
1,9-nonane dithiolFL
 nutty thiazoleFL
1,8-octane dithiolFL
 peanut dithiazineFL
1-phenethyl mercaptanFL
1,3-propane dithiolFL
2-propionyl-2-thiazolineFL
 propyl 2-mercaptopropionateFL
 propyl 2-methyl-3-furyl disulfideFL
isopropyl disulfideFL
isopropyl mercaptanFL
 pyrazinyl ethane thiolFL
2-pyridinyl methane thiolFL
 pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazineFL
 roasted butanolFL
 rum etherFL/FR
 sulfuryl acetateFL
3-tetrahydrothiophenoneFL
 thialdineFL
 thiazoleFL
3-thienyl mercaptanFL
1-(2-thienyl) butanoneFL
ortho-thiocresolFL
 tyramineFL
 zingeroneFL/FR
potential uses :
 coffee
 dairy
 meat
 meat smoked meat
 savory
 soup
natural occurrence in :    note
 coffee  

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