1,3-propane dithiol
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IUPAC name :propane-1,3-dithiol
InChI :InChI=1/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChIKey :ZJLMKPKYJBQJNH-UHFFFAOYAS
SMILES :C(CS)CS
cas number :109-80-8
(EINECS) number :203-706-9
beilstein number :1071197
fema number :3588
coe number :11929
jecfa number :525
fl. number :12.076
molar refractivity :31.74 ± 0.3 cm3
parachor :255.2 ± 4.0 cm3
index of refraction :1.509 ± 0.02
surface tension :33.4 ± 3.0 dyne/cm
density :1.019 ± 0.06 g/cm3
polarizability :12.58 ± 0.5 10-24cm3
XlogP : 1.90
molecular weight : 108.2256200 (IUPAC)
formula :C3 H8 S2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :1,3-propanedithiol
SAFC Global® :1,3-Propanedithiol
≥96%
Odor:  meaty
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
properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.07700 to 1.07800 @ 25.00 °C.
pounds per gallon - calc. : 8.962 to 8.970
refractive index :1.53700 to 1.53900 @ 20.00 °C.
melting point : -79.00 °C. @ 760.00 mm Hg
boiling point : 169.00 to 173.00 °C. @ 760.00 mm Hg
boiling point : 105.00 °C. @ 100.00 mm Hg
vapor pressure :5.00000 mm/Hg @ 37.70 °C.
flash point : 142.00  °F.  TCC  ( 61.11 °C. )
logP (o/w) : 1.70
safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 03/07/09 - Keep container tightly closed in cool, well-ventilated place.
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 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Oral-Rat    100.00 - 200.00  mg/kg
(Eastman Kodak Co., 1955b)

Oral-Mouse    1070.00  (Schafer & Bowles, 1985)

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.85 (μg/capita/day)
 
recommendation for 1,3-propane dithiol fragrance usage levels up to :
 not for fragrance use.
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
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
propane-1,3-dithiol
(EINECS) number :203-706-9
RTECS :TZ2585500 for cas# 109-80-8
chemidplus :000109808
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :109-80-8
references :
 
propane-1,3-dithiol
fl. number :12.076
jecfa number :525
NIST Chemistry WebBook :2523540501
pubchem :151128
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
1,3-dimercaptopropane
 dithiotrimethylene glycol
1,3-propane dimercaptan
 propane-1,3-dithiol
1,3-propanedithiol
 trimethylene dimercaptan
 trimethylene dithioglycol
 trimethylene dithiol
 trimethylenedithiol
soluble in :
 alcohol
 fats
insoluble in :
 water
potential blenders :    note
4-acetyl-2-methyl pyrimidineFL
4-allyl-2,6-dimethoxyphenolFL
4-aminobutyric acidFL
 amyl mercaptanFL
 bacon dithiazineFL
 benzothiazoleFL
1,2-butane dithiolFL
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
(E,E)-2,4-decadien-1-alFL
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
 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
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiolFL
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuranFL
2,5-dimethyl-3-thiofuroyl furanFL
1,1-ethane dithiol 1% in ethanolFL
2-ethoxythiazoleFL
 ethyl (E,Z)-2,6-nonadienamideFL
S-ethyl 2-acetyl aminoethane thioateFL
 ethyl 3-mercaptopropionateFL/FR
 ethyl 4-(acetyl thio) butyrateFL
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
 hazelnut pyrazineFL/FR
N-(heptan-4-yl)benzo(D)(1,3)dioxole-5-carboxamideFL
1,6-hexane dithiolFL
 hexyl mercaptanFL
 massoia bark oilFL
 meaty dithianeFL
4-mercapto-2-pentanone 1% in acetoinFL
(R*,S*)-2-mercapto-3-butanolFL
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 benzoxoleFL/FR
 methyl dihydrofuran thiolFL
4-methyl nonanoic acidFL
2-methyl pyrazineFL/FR
2-methyl thiazolidineFL
2-(methyl thio) ethanolFL
3-(methyl thio) propanolFL
12-methyl tridecanalFL
2-methyl-1-methyl thio-2-buteneFL
3-methyl-2-butane thiolFL
2-methyl-3-,5 or 6-(furfuryl thio) pyrazineFL/FR
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
4-penten-1-yl acetateFL
2-pentyl thiopheneFL
1-phenethyl mercaptanFL
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
 thioguaiacolFL
2,4,6-trithiaheptane 10% in triacetinFL
 tyramineFL
potential uses :
 meat
natural occurrence in :    note
 not found in nature  

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