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
formula :C3 H8 S2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Penta :1,3-propanedithiol
Sigma-Aldrich-SAFC :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 sulfur

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 :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.85 (μg/capita/day)
 
recommendation for 1,3-propane dithiol 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 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 :
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

(odor and/or flavor) blends with :
4-acetyl-2-methyl pyrimidine
4-allyl-2,6-dimethoxyphenol
4-aminobutyric acid
 amyl mercaptan
 bacon dithiazine
 benzothiazole
1,2-butane dithiol
1,3-butane dithiol
2,3-butane dithiol
2-(2-butyl)-4,5-dimethyl-3-thiazoline
 butyraldehyde
 coffee difuran
 cyclopropyl (E,Z)-2,6-nonadienamide
(E,E)-2,4-decadien-1-al
2,5-diethyl thiazole
3,5-diethyl-2-methyl pyrazine
2,5-diethyl-3-methyl pyrazine
 difurfuryl sulfide
2,5-dihydroxy-1,4-dithiane
N-(2,4-dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
N-(2-(3,4-dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amide
2,5-dimethyl furan
 dimethyl tetrasulfide
2,6-dimethyl thiophenol
 dimethyl trisulfide
4,5-dimethyl-2-ethyl-3-thiazoline
3,7-dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide
2,6-dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone
2,5-dimethyl-3-furan thiol
bis(2,5-dimethyl-3-furyl) disulfide
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiol
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuran
2,5-dimethyl-3-thiofuroyl furan
1,1-ethane dithiol 1% in ethanol
2-ethoxythiazole
 ethyl (E,Z)-2,6-nonadienamide
S-ethyl 2-acetyl aminoethane thioate
 ethyl 3-mercaptopropionate
 ethyl 4-(acetyl thio) butyrate
S-ethyl thioacetate
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazoline
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazoline
 fish thiol
 furfuryl isopropyl sulfide
4-furfuryl thio-2-pentanone
 hazelnut pyrazine
N-(heptan-4-yl)benzo(D)(1,3)dioxole-5-carboxamide
1,6-hexane dithiol
 hexyl mercaptan
 massoia bark oil
 meaty dithiane
4-mercapto-2-pentanone 1% in acetoin
(R*,S*)-2-mercapto-3-butanol
2-mercapto-3-pentanone
2-mercaptomethyl pyrazine
2-mercaptopropionic acid
N1-(2-methoxy-4-methyl benzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
N1-(2-methoxy-4-methyl benzyl)-N2-2(2-(5-methyl pyridin-2-yl)ethyl) oxalamide
 methyl 2-methyl-3-furyl disulfide
2-methyl 3-(methyl thio) furan 10% in triacetin
4-methyl 4-mercaptopentan-2-one 1% in pg
 methyl benzoxole
 methyl dihydrofuran thiol
4-methyl nonanoic acid
2-methyl pyrazine
2-methyl thiazolidine
2-(methyl thio) ethanol
3-(methyl thio) propanol
12-methyl tridecanal
2-methyl-1-methyl thio-2-butene
3-methyl-2-butane thiol
2-methyl-3-,5 or 6-(furfuryl thio) pyrazine
2-methyl-3-(methyl thio) pyrazine
2-methyl-3-furyl tetrasulfide
bis(2-methyl-3-furyl) disulfide
S-(2-methyl-3-furyl) ethane thioate
3-((2-methyl-3-furyl)thio)-4-heptanone
4-((2-methyl-3-furyl)thio)-5-nonanone
2-methyl-3-tetrahydrofuran thiol
2-naphthyl mercaptan
1,9-nonane dithiol
 nutty thiazole
1,8-octane dithiol
 peanut dithiazine
4-penten-1-yl acetate
2-pentyl thiophene
1-phenethyl mercaptan
2-propionyl-2-thiazoline
 propyl 2-mercaptopropionate
 propyl 2-methyl-3-furyl disulfide
isopropyl disulfide
isopropyl mercaptan
 pyrazinyl ethane thiol
2-pyridinyl methane thiol
 pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
 roasted butanol
 rum ether
 sulfuryl acetate
3-tetrahydrothiophenone
 thialdine
 thiazole
3-thienyl mercaptan
1-(2-thienyl) butanone
ortho-thiocresol
 thioguaiacol
2,4,6-trithiaheptane 10% in triacetin
 tyramine

(odor and/or flavor) used in :
 meat

natural occurrence in :
not found in nature



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