isopropyl mercaptan
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IUPAC name :propane-2-thiol
InChI :InChI=1/C3H8S/c1-3(2)4/h3-4H,1-2H3
InChIKey :KJRCEJOSASVSRA-UHFFFAOYAY
SMILES :CC(C)S
cas number :75-33-2
(EINECS) number :200-861-4
beilstein number :0605260
fema number :3897
coe number :11565
jecfa number :510
fl. number :12.197
molar refractivity :23.80 ± 0.3 cm3
parachor :200.7 ± 4.0 cm3
index of refraction :1.428 ± 0.02
surface tension :22.2 ± 3.0 dyne/cm
density :0.823 ± 0.06 g/cm3
polarizability :9.43 ± 0.5 10-24cm3
XlogP : 1.60
molecular weight : 76.1606200 (IUPAC)
formula :C3 H8 S
BioActivity Analysis :17388960
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :2-propanethiol
SAFC Global® :2-Propanethiol
95%
Odor:  meaty; sulfurous; alliaceous (onion, garlic)
organoleptics :
odor type :alliaceous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  		strong ripe onion gassy meaty sulfurous
Luebke, William tgsc, 1993)
odor sample from :Sigma-Aldrich Inc.
odor description:
at 0.01 % in ethyl alcohol.  		Onion, sharp and pungent, meaty sulfurous, brothy chicken and poultry-like
Mosciano, Gerard P&F 24, No. 6, 10, (1999)
taste description:
at 50.00 - 500.00 ppm.  		Soft-boiled egg yolk, hydrogen sulfide, rich mouth feel, strong poultry, leek and onion-like
Mosciano, Gerard P&F 24, No. 6, 10, (1999)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.81400 to 0.81900 @ 25.00 °C.
pounds per gallon - calc. : 6.773 to 6.815
refractive index :1.42800 to 1.43400 @ 20.00 °C.
melting point :-131.00 °C. @ 760.00 mm Hg
boiling point : 57.00 to 60.00 °C. @ 760.00 mm Hg
vapor pressure :277.00000 mm/Hg @ 25.00 °C.
vapor density :2.6 ( Air = 1 )
flash point : -29.00  °F.  TCC  ( -33.89 °C. )
logP (o/w) : 1.68
safety :
most important hazard(s) :Xi - Irritant
  R 11 - Highly flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 23 - Do not breath vapour.
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 33 - Take precautionary measures against static discharge.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Inhalation-Mouse  130.00  gm/m3/1h
  National Technical Information Service. Vol. OTS0571940

 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :ND (μg/capita/day)
 
recommendation for isopropyl mercaptan fragrance usage levels up to :
 not for fragrance use.
recommendation for isopropyl mercaptan flavor usage levels up to :
  10.0000 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
Env. Mutagen Info. Center :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2402
 
WGK Germany :3
 
 
 
 
propane-2-thiol
(EINECS) number :200-861-4
RTECS :TZ7302000 for cas# 75-33-2
chemidplus :000075332
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :75-33-2
dtp/nci :87537
references :
 
propane-2-thiol
fl. number :12.197
jecfa number :510
NIST Chemistry WebBook :3969391473
pubchem :149310
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-mercaptopropane
1-methyl ethane thiol
2-propane thiol
isopropane thiol
 propane-2-thiol
2-propyl mercaptan
isopropyl thiol
Similar Products:    note
 allyl mercaptan
 amyl mercaptan
isoamyl mercaptan
sec-amyl mercaptan
tert-amyl mercaptan
 benzyl 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
2-thienyl mercaptan
3-thienyl mercaptan
 tridecyl mercaptan
 undecyl mercaptan
soluble in :
 alcohol
 oils
 water, 4840 mg/L @ 25C
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 mercaptanFL
 benzyl methyl sulfideFL
2,3-butane diolCS
1,3-butane dithiolFL
 butyl mercaptanFL
 coffee difuranFL
 cyclopentyl mercaptanFL
 diallyl polysulfidesFL
 diallyl tetrasulfideFL
 diallyl trisulfideFL
 dicyclohexyl disulfideFL
 diethyl disulfideFL
 diethyl trisulfideFL
 dimethyl disulfideFL
 dimethyl sulfideFL
 dimethyl trisulfideFL/FR
6,8-dimethyl-2-nonanolFR
(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 methyl trisulfideFL
 ethyl propyl disulfideFL
 ethyl propyl trisulfideFL
S-ethyl thioacetateFL
 fish thiolFL
 furfuryl methyl sulfideFL
 furfuryl thiopropionateFL
 garlic oleoresinFL
 heptyl 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
 methyl 2-(methyl thio) butyrateFL
 methyl 2-methyl-3-furyl disulfideFL
 methyl 2-thiofuroateFL
 methyl 3-(methyl thio) propionateFL/FR
 methyl 3-mercaptobutanoateFL
2-methyl 5-(methyl thio) furanFL
4-methyl nonanoic acidFL
 methyl propyl disulfideFL
 methyl propyl trisulfideFL
2-(methyl thio) acetaldehydeFL
3-(methyl thio) hexanolFL
2-(methyl thio) methyl-2-butenalFL
3-(methyl thio) propanolFL
 methyl thiomethyl butyrateFL
2-methyl-1-butanolFL/FR
bis(2-methyl-3-furyl) disulfideFL
2-methyl-3-tetrahydrofuran thiolFL
2,4-octadien-1-olFL/FR
 onion oilFL
 onion oleoresinFL
 propenyl propyl disulfideFL
isopropyl disulfideFL
 propyl mercaptanFL/FR
 propyl thioacetateFL
ortho-thiocresolFL
2,3,5-trithiahexaneFL
potential uses :
 chicken
 chocolate cocoa
 coffee
 egg
 turkey
natural occurrence in :    note
 beer  
 garlic S
 onion S

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