ortho-thiocresol
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IUPAC name :2-methylbenzenethiol
InChI :InChI=1/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChIKey :LXUNZSDDXMPKLP-UHFFFAOYAN
SMILES :InChI=1/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
cas number :137-06-4
(EINECS) number :205-276-8
beilstein number :0774068
fema number :3240
coe number :2272
jecfa number :528
fl. number :12.027
molar refractivity :39.25 ± 0.3 cm3
parachor :293.4 ± 4.0 cm3
index of refraction :1.577 ± 0.02
surface tension :37.8 ± 3.0 dyne/cm
density :1.049 ± 0.06 g/cm3
polarizability :15.56 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 124.2034200 (IUPAC)
formula :C7 H8 S
NMR Predictor :Predict
 
 
export tariff code :2930.90
fda reg :unspecified
Suppliers :
Endeavour :2-(Methyl)thiophenol
95%
Penta :ortho-toluenethiol
SAFC Global® :o-Toluenethiol
≥97%, Kosher, FG
Odor:  meaty; alliaceous (onion, garlic)
Treatt :2-Thiocresol
Odor:  A “roast meat” top-note on dilution
organoleptics :
odor type :meaty
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  		meaty sulfurous onion garlic egg rubber
odor description:
Meaty,sulfuraceous, onion, garlic, egg, chemical, rubber, naphthyl and musty
Mosciano, Gerard P&F 14, No. 6, 47, (1989)
taste description:
at 4.00 ppm.  		Meaty, onion, garlic, chemical and metallic
Mosciano, Gerard P&F 14, No. 6, 47, (1989)
properties :
appearence :colorless to pale yellow clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.05400 to 1.05900 @ 25.00 °C.
pounds per gallon - calc. : 8.770 to 8.812
refractive index :1.57500 to 1.58400 @ 20.00 °C.
melting point : 10.00 to 13.00 °C. @ 760.00 mm Hg
boiling point : 194.00 to 196.00 °C. @ 760.00 mm Hg
boiling point : 105.00 °C. @ 22.00 mm Hg
flash point : 147.00  °F.  TCC  ( 63.89 °C. )
logP (o/w) : 3.23
safety :
most important hazard(s) :Xi - Irritant
  R 37/38 - Irritating to respiratory system and skin.
R 41 - Risk of serious damage to eyes.
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) : 
  Intraperitoneal-Mouse    100.00  mg/kg
National Technical Information Service. Vol. AD277-689

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :17.00 (μg/capita/day)
 
recommendation for ortho-thiocresol fragrance usage levels up to :
 not for fragrance use.
recommendation for ortho-thiocresol flavor usage levels up to :
  4.0000 ppm in the flavor.
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
NLM Hazardous Substances Data Bank :search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
2-methylbenzenethiol
(EINECS) number :205-276-8
RTECS :XT8750000 for cas# 137-06-4
chemidplus :000137064
EPA Substance Registry Services :137-06-4
dtp/nci :80655
references :
 
2-methylbenzenethiol
fl. number :12.027
jecfa number :528
NIST Chemistry WebBook :3515981744
pubchem :151868
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
ortho-cresyl mercaptan
ortho-mercaptotoluene
2-methyl benzene thiol
ortho-methyl benzene thiol
2-methyl benzene-1-thiol
2-methyl phenyl thiol
2-methyl thiophenol
2-methylbenzenethiol
2-toluene thiol
ortho-toluene thiol
 toluene-2-thiol
ortho-tolyl mercaptan
soluble in :
 alcohol
 water, 168 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 allyl mercaptanFL
 allyl sulfideFL
 benzothiazoleFL
 benzyl mercaptanFL
1,3-butane dithiolFL
2,3-butane dithiolFL
 butyl mercaptanFL
 butylated hydroxyanisoleCS
 cyclopentyl mercaptanFL
 dicyclohexyl disulfideFL
 difurfuryl sulfideFL
2,5-dihydroxy-1,4-dithianeFL
 diisopropyl trisulfideFL
 dimethyl sulfideFL
2,6-dimethyl thiophenolFL
2,5-dimethyl-3-furan thiolFL
 ethyl 4-(acetyl thio) butyrateFL
 ethyl methyl sulfideFL
 fish thiolFL
 heptyl mercaptanFL
 hexyl mercaptanFL
1-para-menthene-8-thiolFL/FR
3-mercapto-2-methyl pentanalFL
3-mercapto-2-methyl pentanolFL
2-mercaptopropionic acidFL
 methyl 2-methyl-3-furyl disulfideFL
4-methyl 4-mercaptopentan-2-one 1% in pgFL/FR
2-methyl 5-(methyl thio) furanFL
 methyl propyl disulfideFL
 methyl propyl trisulfideFL
3-(methyl thio) hexanolFL
3-(methyl thio) propanolFL
2-methyl-3-furyl tetrasulfideFL
S-(2-methyl-3-furyl) ethane thioateFL
2-methyl-3-tetrahydrofuran thiolFL
2-naphthyl mercaptanFL
1,9-nonane dithiolFL
 nutty thiazoleFL
1,8-octane dithiolFL
 onion oilFL
4-penten-1-yl acetateFL
2-phenethyl mercaptanFL
1,3-propane dithiolFL
isopropyl disulfideFL
isopropyl mercaptanFL
 pyrazinyl ethane thiolFL
 roasted butanolFL
2-thienyl disulfideFL
2,3,5-trithiahexaneFL
 tyramineFL
potential uses :
 beef
 coffee
 garlic
 meat
 onion
 savory
 soup
natural occurrence in :    note
 coffee  

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