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
cas number :100-53-8
(EINECS) number :202-862-5
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
XlogP3 : 2.40
molecular weight : 124.2034200 (IUPAC)
formula :C7 H8 S
NMR Predictor :Predict
 
 
export tariff code :2915.33
fda reg :172.515
Suppliers :
Fleurchem :benzyl mercaptan
natural
Hofmen :Benzylmercaptan
Nanjing :Benzyl mercaptan
orders in chinese.
Penta :benzyl mercaptan
Pfaltz & Bauer :Benzyl mercaptan
98%
SAFC Global® :Benzyl mercaptan
≥99%, Kosher
TCI AMERICA :Benzyl Mercaptan
>96.0%(GC)
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
odor description:
Sharp, sulfuraceous, onion, garlic, horseradish, mint and coffee
Mosciano, Gerard P&F 14, No. 6, 47, (1989)
taste description:
at 15.00 ppm.  		Leek, horseradish, cabbage, green, tomato and coffee
Mosciano, Gerard P&F 14, No. 6, 47, (1989)
properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.05000 to 1.05800 @ 25.00 °C.
pounds per gallon - calc. : 8.737 to 8.804
refractive index :1.57300 to 1.57800 @ 20.00 °C.
boiling point : 194.00 to 195.00 °C. @ 760.00 mm Hg
vapor density :4.1 ( Air = 1 )
flash point : 158.00  °F.  TCC  ( 70.00 °C. )
logP (o/w) : 2.48
safety :
most important hazard(s) :T - Toxic.
  R 22 - Harmful if swallowed.
R 23 - Toxic by inhalation.
S 02 - Keep out of the reach of children.
S 23 - Do not breath vapour.
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.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
Oral Toxicity(LD50) : 
  Oral-Rat    493.00  mg/kg
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Intraperitoneal-Rat    373.00  mg/kg
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Intraperitoneal-Mouse    100.00  mg/kg
National Technical Information Service. Vol. AD277-689

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Inhalation-Mouse  178.00  ppm/4H
  
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :1.20 (μg/capita/day)
 
recommendation for benzyl mercaptan fragrance usage levels up to :
 not for fragrance use.
recommendation for benzyl mercaptan flavor usage levels up to :
  15.0000 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
Chemical Carcinogenesis Research Information System :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
phenylmethanethiol
(EINECS) number :202-862-5
RTECS :XT8650000 for cas# 100-53-8
chemidplus :000100538
EPA Substance Registry Services :100-53-8
dtp/nci :116302
references :
 
phenylmethanethiol
fl. number :12.005
jecfa number :526
NIST Chemistry WebBook :848496686
pubchem :150585
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 benzene methane thiol
 benzyl hydrosulfide
 benzyl thiol
alpha-cresyl mercaptan
alpha-mercaptotoluene
 phenyl methane thiol
 phenyl methyl mercaptan
 phenylmethanethiol
 thiobenzyl alcohol
alpha-toluene thiol
alpha-tolyl mercaptan
Similar Products:    note
 allyl mercaptan
 amyl mercaptan
isoamyl mercaptan
sec-amyl mercaptan
tert-amyl mercaptan
 buchu mercaptan
 butyl mercaptan
isobutyl mercaptan
tert-butyl mercaptan
 cetyl mercaptan
 cyclohexyl mercaptan
 cyclopentyl mercaptan
 decyl mercaptan
 dodecyl mercaptan
2-ethyl hexyl mercaptan
 ethyl mercaptan
 ethylene mercaptan
 furfuryl mercaptan
 grapefruit mercaptan
 heptyl mercaptan
 hexyl mercaptan
 methyl mercaptan
2-naphthyl mercaptan
 nonyl mercaptan
 octyl mercaptan
 peach mercaptan
1-phenethyl mercaptan
2-phenethyl mercaptan
 phenyl mercaptan
 prenyl mercaptan
 propyl mercaptan
isopropyl mercaptan
2-thienyl mercaptan
3-thienyl mercaptan
 tridecyl mercaptan
 undecyl mercaptan
soluble in :
 alcohol
 oils
insoluble in :
 water
potential blenders :    note
2-acetyl-2-thiazolineFL
 allyl disulfideFL
 allyl mercaptanFL
 allyl methyl disulfideFL
 allyl methyl sulfideFL
 allyl methyl trisulfideFL
 allyl propyl disulfideFL
 allyl propyl sulfideFL
 allyl propyl trisulfideFL
 allyl sulfideFL
 allyl thiopropionateFL
isoamyl mercaptanFL
 asafetida absoluteFL/FR
 asafetida oilFL/FR
 benzyl isothiocyanateFL
2,3-butane diolCS
1,3-butane dithiolFL
 butyl mercaptanFL
2-isobutyl thiazoleFL/FR
 coffee difuranFL
 cyclopentyl mercaptanFL
 diallyl polysulfidesFL
 diallyl tetrasulfideFL
 diallyl trisulfideFL
 dicyclohexyl disulfideFL
 diethyl disulfideFL
 diethyl trisulfideFL
2,5-dihydroxy-1,4-dithianeFL
 diisopropyl sulfideFL
 diisopropyl trisulfideFL
 dimethyl disulfideFL
 dimethyl sulfideFL
 dimethyl sulfoxideFL
 dimethyl tetrasulfideFL
 dimethyl trisulfideFL/FR
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiolFL
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuranFL
 dipropyl disulfideFL
 dipropyl sulfideFL
 dipropyl trisulfideFL
1,4-dithianeFL
 ethyl 3-(furfuryl thio) propionateFL
 ethyl isothiocyanateFL
 ethyl methyl mercaptopropionateFL/FR
 ethyl methyl sulfideFL
 ethyl methyl trisulfideFL
 ethyl propyl disulfideFL
 ethyl propyl trisulfideFL
S-ethyl thioacetateFL
 ethyl vinyl ketoneFL/FR
 furfuryl acetateFL/FR
 furfuryl methyl sulfideFL
 furfuryl thiopropionateFL
2-furyl acetoneFL
 garlic oil chinaFL
 garlic oleoresinFL
 geranium thiazoleFL/FR
 green dioxolaneFR
1-hepten-3-olFL/FR
 heptyl mercaptanFL
3-hexen-1-alFL/FR
(E)-4-hexen-1-olFL
(Z)-4-hexen-1-olFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
 hexyl mercaptanFL
 meaty dithianeFL
1-para-menthene-8-thiolFL/FR
3-mercapto-2-methyl pentanalFL
3-mercapto-2-methyl pentanolFL
3-mercapto-2-pentanoneFL
(R*,S*)-2-mercapto-3-butanolFL
 mercaptoacetaldehydeFL
 methionalFL
 methionyl butyrateFL
 methyl 2-(methyl thio) butyrateFL
 methyl 2-methyl-3-furyl disulfideFL
 methyl 2-thiofuroateFL
 methyl 3-(methyl thio) propionateFL/FR
 methyl 3-mercaptobutanoateFL
 methyl 4-(methyl thio) butyrateFL
2-methyl 5-(methyl thio) furanFL
 methyl benzyl disulfideFL
 methyl mercaptanFL
S-methyl methioninium chloride 
 methyl phenyl disulfideFL
 methyl propyl disulfideFL
 methyl propyl trisulfideFL
2-(methyl thio) acetaldehydeFL
4-(methyl thio) butanolFL
S-(methyl thio) butyrateFL
3-(methyl thio) hexanolFL
bis(methyl thio) methaneFL
2-(methyl thio) methyl-2-butenalFL
3-(methyl thio) propanolFL
1-(methyl thio)-2-butanoneFL
4-methyl thiobutyl isothiocyanateFL
6-methyl thiohexyl isothiocyanateFL
 methyl thiol isovalerateFL
 methyl thiomethyl butyrateFL
5-methyl thiopentyl isothiocyanateFL
2-methyl-1-butanolFL/FR
bis(2-methyl-3-furyl) disulfideFL
2-methyl-5-methoxythiazoleFL
 onion oilFL
 onion oleoresinFL
(E)-2-penten-1-alFL/FR
1-penten-3-olFL/FR
4-pentenyl isothiocyanateFL
2-phenethyl isothiocyanateFL
 phenyl mercaptanFL
 potato butanoneFL
 propenyl propyl disulfideFL
isopropyl disulfideFL
 propyl mercaptanFL/FR
isopropyl mercaptanFL
 propyl thioacetateFL
 pyrazinyl ethane thiolFL
 radish isothiocyanateFL
 tetrahydrothiopheneFL
3-tetrahydrothiophenoneFL
ortho-thiocresolFL
 thiopheneFL
 tonka bean oleoresinFR
2,3,5-trithiahexaneFL
S-tropical 2-thiobutyrateFL
potential uses :
 coffee
 garlic
 horseradish
 leek
 onion
 tomato
natural occurrence in :    note
 coffee  

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