benzyl mercaptan
 
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IUPAC name :phenylmethanethiol
InChI :InChI=1/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey :UENWRTRMUIOCKN-UHFFFAOYAC
SMILES :C1=CC=C(C=C1)CS
(EINECS) number :202-862-5
cas number :100-53-8
beilstein number :0605864
fema number :2147
coe number :477
jecfa number :526
fl. number :12.005
molar refractivity :39.06 ± 0.3 cm3
parachor :295.9 ± 4.0 cm3
index of refraction :1.565 ± 0.02
surface tension :37.2 ± 3.0 dyne/cm
density :1.036 ± 0.06 g/cm3
polarizability :15.48 ± 0.5 10-24cm3
xlogp : 2.40
molecular weight : 124.2034200
formula :C7 H8 S
 
 
fda reg :unspecified h. number :2915.33
 
organoleptics : 
odor type :alliaceous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in propylene glycol.  
sharp onion sulfury garlic horseradish mint coffee
taste description³ :at 15.00 ppm.  
Leek, horseradish, cabbage, green, tomato and coffee
properties : 
appearence :colorless to pale yellow clear liquid
assay : 98.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.05000 - 1.05800 @ 25.00 °C.
pounds per gallon - calc. : 8.737 to 8.804
refractive index :1.57300 - 1.57800 @ 20.00 °C.
boiling point : 194.00 - 195.00 °C. @ 760.00 mm Hg
logp : 2.48
safety : 
Oral Toxicity(LD50) : Oral-Rat    493.00  mg/kg    
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 158.00  °F.  TCC  ( 70.00 °C. )
  
recommendation for benzyl mercaptan usage levels up to :
 not for fragrance use.
  
recommendation for benzyl mercaptan usage levels up to :
  15.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :202-862-5
rtecs :XT8650000 for 100-53-8
chemidplus :000100538
epa-srs :100-53-8
dtp/nci :116302
  
other : 
 
references : 
jecfa number :526
fl. number :12.005
pubchem :150585
NIST Chemistry WebBook :848496686
  
reference : Mosciano, Gerard P&F 14, No. 6, 47, (1989)³
synonyms :
 benzene methane thiol
 benzyl hydrosulfide
 benzyl mercaptan
 benzyl thiol
alpha-cresyl mercaptan
alpha-mercaptotoluene
 phenyl methane thiol
 phenyl methyl mercaptan
 thiobenzyl alcohol
alpha-toluene thiol
alpha-tolyl mercaptan
soluble in :
 alcohol
 oils
insoluble in :
 water
(odor and/or flavor) blends with :
2-acetyl-2-thiazoline
 allyl disulfide
 allyl mercaptan
 allyl methyl disulfide
 allyl methyl sulfide
 allyl methyl trisulfide
 allyl propyl disulfide
 allyl propyl sulfide
 allyl propyl trisulfide
 allyl sulfide
 allyl thiopropionate
isoamyl mercaptan
 asafetida absolute
 asafetida oil
 benzyl isothiocyanate
2,3-butane diol
1,3-butane dithiol
 butyl mercaptan
2-isobutyl thiazole
 coffee difuran
 cyclopentyl mercaptan
 diallyl polysulfides
 diallyl tetrasulfide
 diallyl trisulfide
 dicyclohexyl disulfide
 diethyl disulfide
 diethyl trisulfide
2,5-dihydroxy-1,4-dithiane
 diisopropyl sulfide
 diisopropyl trisulfide
 dimethyl disulfide
 dimethyl sulfide
 dimethyl sulfoxide
 dimethyl tetrasulfide
 dimethyl trisulfide
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiol
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuran
 dipropyl disulfide
 dipropyl sulfide
 dipropyl trisulfide
1,4-dithiane
 ethyl 3-(furfuryl thio) propionate
 ethyl isothiocyanate
 ethyl methyl mercaptopropionate
 ethyl methyl sulfide
 ethyl methyl trisulfide
 ethyl propyl disulfide
 ethyl propyl trisulfide
S-ethyl thioacetate
 ethyl vinyl ketone
 furfuryl acetate
 furfuryl methyl sulfide
 furfuryl thiopropionate
2-furyl acetone
 garlic oil china
 garlic oleoresin
 geranium thiazole
 green dioxolane
1-hepten-3-ol
 heptyl mercaptan
3-hexen-1-al
(E)-4-hexen-1-ol
(Z)-4-hexen-1-ol
(Z)-3-hexen-1-yl tiglate
 hexyl mercaptan
 meaty dithiane
1-para-menthene-8-thiol
3-mercapto-2-methyl pentanal
3-mercapto-2-methyl pentanol
3-mercapto-2-pentanone
(R*,S*)-2-mercapto-3-butanol
 mercaptoacetaldehyde
 methional
 methionyl butyrate
 methyl 2-(methyl thio) butyrate
 methyl 2-methyl-3-furyl disulfide
 methyl 2-thiofuroate
 methyl 3-(methyl thio) propionate
 methyl 3-mercaptobutanoate
 methyl 4-(methyl thio) butyrate
2-methyl 5-(methyl thio) furan
 methyl benzyl disulfide
 methyl mercaptan
S-methyl methioninium chloride
 methyl phenyl disulfide
 methyl propyl disulfide
 methyl propyl trisulfide
2-(methyl thio) acetaldehyde
4-(methyl thio) butanol
S-(methyl thio) butyrate
3-(methyl thio) hexanol
bis(methyl thio) methane
2-(methyl thio) methyl-2-butenal
3-(methyl thio) propanol
1-(methyl thio)-2-butanone
4-methyl thiobutyl isothiocyanate
6-methyl thiohexyl isothiocyanate
 methyl thiol isovalerate
 methyl thiomethyl butyrate
5-methyl thiopentyl isothiocyanate
2-methyl-1-butanol
bis(2-methyl-3-furyl) disulfide
2-methyl-5-methoxythiazole
 onion oil
 onion oleoresin
(E)-2-penten-1-al
1-penten-3-ol
4-pentenyl isothiocyanate
2-phenethyl isothiocyanate
 phenyl mercaptan
 potato butanone
 propenyl propyl disulfide
isopropyl disulfide
 propyl mercaptan
isopropyl mercaptan
 propyl thioacetate
 pyrazinyl ethane thiol
 radish isothiocyanate
 tetrahydrothiophene
3-tetrahydrothiophenone
ortho-thiocresol
 thiophene
 tonka bean oleoresin
2,3,5-trithiahexane
S-tropical 2-thiobutyrate
(odor and/or flavor) used in :
 coffee
 garlic
 horseradish
 leek
 onion
 tomato
natural occurrence in :
coffee



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