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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 |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Penta : | 1,3-propanedithiol
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| Sigma-Aldrich-SAFC : | 1,3-Propanedithiol
≥96%
Odor: meaty |
organoleptics :
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| 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 :
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| appearence : | colorless clear liquid |
| assay : | 96.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.07700 to 1.07800 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.962 to 8.970
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| refractive index : | 1.53700 to 1.53900 @ 20.00 °C.
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| melting point : | -79.00 °C. @ 760.00 mm Hg
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| boiling point : | 169.00 to 173.00 °C. @ 760.00 mm Hg
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| boiling point : | 105.00 °C. @ 100.00 mm Hg
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| vapor pressure : | 5.00000 mm/Hg @ 37.70 °C. |
| flash point : | 142.00 °F. TCC ( 61.11 °C. )
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| logP (o/w) : | 1.70 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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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.
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| Oral Toxicity(LD50) : | | |
Oral-Rat 100.00 - 200.00 mg/kg
(Eastman Kodak Co., 1955b)
Oral-Mouse 1070.00 (Schafer & Bowles, 1985)
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| Dermal Toxicity(LD50) : | | |
Not determined
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| Inhalation Toxicity(LC50) : | | |
Not determined
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safety in use :
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.85 (μg/capita/day) |
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| recommendation for 1,3-propane dithiol usage levels up to : | | | not for fragrance use.
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safety references :
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| 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 |
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| WGK Germany : | 3 |
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| | | |
| | propane-1,3-dithiol
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| (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 :
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| | propane-1,3-dithiol
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| fl. number : | 12.076 |
| jecfa number : | 525 |
| NIST Chemistry WebBook : | 2523540501 |
| pubchem : | 151128 |
other :
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synonyms :
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| 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 :
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| | alcohol | | | fats |
insoluble in :
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| | water |
(odor and/or flavor) blends with :
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| 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 |
| iso | propyl disulfide |
| iso | propyl 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 :
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| | meat |
natural occurrence in :
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| not found in nature |
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