1,3-Propanedithiol

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  • Identifiers

    CAS number
    109-80-8

    Molecular formula
    C3H8S2

    SMILES
    C(CS)CS

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 87.72%
    Meaty 81.68%
    Onion 64.58%
    Garlic 63.12%
    Roasted 57.22%
    Savory 54.81%
    Alliaceous 53.2%
    Burnt 46.52%
    Cooked 43.29%
    Beefy 39.07%

     

    Flavor
    Sulfurous 67.81%
    Meaty 56.7%
    Onion 49.38%
    Sulfury 49.12%
    Garlic 38.51%
    Roasted 36.48%
    Fishy 32.38%
    Burnt 31.0%
    Coffee 27.47%
    Fatty 26.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.35 (weak base)

    Molecular weight
    108.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -110 °F (NTP, 1992)
    • -79 °C

    Boiling point

    • 336 °F at 760 mmHg (NTP, 1992)
    • 169.00 to 173.00 °C. @ 760.00 mm Hg

    Flash point

    • 48.79 ˚C est.
    • 138 °F (NTP, 1992)

    Solubility expt.

    • less than 1 mg/mL at 70 °F (NTP, 1992)
    • insoluble in water; miscible in fat

  • Synonyms

    • 1,3-Propanedithiol
    • 109-80-8
    • Propane-1,3-dithiol
    • 1,3-DIMERCAPTOPROPANE
    • Trimethylene dimercaptan
    • Dithiotrimethyleneglycol
    • Trimethylenedithiol
    • Trimethylenedithioglycol
    • 1,3-Propanedimercaptan
    • 1,3-propane dithiol
    • NDR-132
    • 1,3-propane-d6-dithiol
    • FEMA No. 3588
    • EINECS 203-706-9
    • mercaptopropanethiol
    • UNII-R4LUJ82U52
    • 1,3-dithiolpropane
    • BRN 1071197
    • MFCD00004904
    • 1219803-51-6
    • R4LUJ82U52
    • DTXSID0059376
    • CHEBI:44864
    • 1,3-PROPANEDITHIOL [MI]
    • 1,3-PROPANEDITHIOL [FHFI]
    • 4-01-00-02503 (Beilstein Handbook Reference)
    • 3-propanedithiol
    • 1,3-propandithiol
    • 1,3 propanedithiol
    • Trimethylene Dithiol
    • 3Mercaptopropanethiol
    • 1,3-propanedithiole
    • 1,3Dimercaptopropane
    • 1,3 propane dithiol
    • 1,3Propanedimercaptan
    • propane 1,3-dithiol
    • 1,3Trimethylenedithiol
    • HS(CH2)3SH
    • SCHEMBL25497
    • 1,3-Propanedithiol, 99%
    • 3-MERCAPTOPROPANETHIOL
    • NDR132
    • 1,3-TRIMETHYLENEDITHIOL
    • DTXCID5033129
    • FEMA 3588
    • 1,3-Propanedithiol, >=96%, FG
    • AKOS009031264
    • AS-57507
    • SY011314
    • DB-003157
    • NS00021508
    • P0763
    • EN300-21699
    • F20376
    • A802090
    • Q4545685
    • F0001-0205

  • Applications

    1,3-Propanedithiol (CAS 109-80-8) is primarily used as a difunctional thiol crosslinker in polymer networks: as a curing agent for epoxy resins and as a chain extender in polyurethane formulations; it also serves as a reactive component in UV-curable coatings and adhesives via thiol-ene or thiol-epoxy chemistries; additionally, it functions as a building block for thiolated polymers and as a ligand in coordination chemistry, coordinating to metal centers to form complexes or facilitate nanoparticle synthesis; its difunctional nature makes it a candidate for specialty polymers and coating formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 204.98
    methanol 243.23
    isopropanol 126.67
    water 0.92
    ethyl acetate 106.8
    n-propanol 160.44
    acetone 227.26
    n-butanol 166.95
    acetonitrile 96.36
    DMF 154.69
    toluene 65.77
    isobutanol 94.8
    1,4-dioxane 291.51
    methyl acetate 100.48
    THF 617.26
    2-butanone 154.47
    n-pentanol 106.64
    sec-butanol 112.4
    n-hexane 52.17
    ethylene glycol 49.24
    NMP 233.55
    cyclohexane 116.39
    DMSO 290.94
    n-butyl acetate 227.63
    n-octanol 77.47
    chloroform 300.47
    n-propyl acetate 100.72
    acetic acid 216.03
    dichloromethane 231.77
    cyclohexanone 317.64
    propylene glycol 50.9
    isopropyl acetate 67.6
    DMAc 97.84
    2-ethoxyethanol 124.32
    isopentanol 99.46
    n-heptane 116.98
    ethyl formate 86.62
    1,2-dichloroethane 149.19
    n-hexanol 189.1
    2-methoxyethanol 201.81
    isobutyl acetate 68.73
    tetrachloromethane 94.43
    n-pentyl acetate 100.79
    transcutol 392.28
    n-heptanol 89.32
    ethylbenzene 30.62
    MIBK 69.77
    2-propoxyethanol 220.68
    tert-butanol 132.41
    MTBE 97.6
    2-butoxyethanol 131.37
    propionic acid 118.31
    o-xylene 39.81
    formic acid 66.37
    diethyl ether 188.82
    m-xylene 38.35
    p-xylene 41.54
    chlorobenzene 101.16
    dimethyl carbonate 27.9
    n-octane 27.77
    formamide 70.54
    cyclopentanone 353.5
    2-pentanone 140.37
    anisole 65.86
    cyclopentyl methyl ether 212.16
    gamma-butyrolactone 286.82
    1-methoxy-2-propanol 126.74
    pyridine 203.6
    3-pentanone 102.36
    furfural 246.1
    n-dodecane 16.17
    diethylene glycol 146.44
    diisopropyl ether 48.85
    tert-amyl alcohol 95.95
    acetylacetone 120.98
    n-hexadecane 17.56
    acetophenone 66.27
    methyl propionate 74.45
    isopentyl acetate 145.01
    trichloroethylene 247.16
    n-nonanol 70.44
    cyclohexanol 169.22
    benzyl alcohol 61.56
    2-ethylhexanol 119.86
    isooctanol 65.71
    dipropyl ether 216.96
    1,2-dichlorobenzene 80.77
    ethyl lactate 42.24
    propylene carbonate 144.82
    n-methylformamide 94.31
    2-pentanol 96.15
    n-pentane 67.7
    1-propoxy-2-propanol 194.74
    1-methoxy-2-propyl acetate 123.89
    2-(2-methoxypropoxy) propanol 103.41
    mesitylene 27.93
    ε-caprolactone 210.6
    p-cymene 50.29
    epichlorohydrin 227.94
    1,1,1-trichloroethane 148.97
    2-aminoethanol 78.15
    morpholine-4-carbaldehyde 214.57
    sulfolane 308.19
    2,2,4-trimethylpentane 17.78
    2-methyltetrahydrofuran 335.2
    n-hexyl acetate 109.19
    isooctane 14.84
    2-(2-butoxyethoxy)ethanol 154.19
    sec-butyl acetate 59.21
    tert-butyl acetate 76.86
    decalin 25.67
    glycerin 72.39
    diglyme 259.15
    acrylic acid 100.63
    isopropyl myristate 57.2
    n-butyric acid 164.82
    acetyl acetate 76.48
    di(2-ethylhexyl) phthalate 52.0
    ethyl propionate 66.78
    nitromethane 178.06
    1,2-diethoxyethane 200.19
    benzonitrile 86.42
    trioctyl phosphate 44.02
    1-bromopropane 152.62
    gamma-valerolactone 318.03
    n-decanol 55.67
    triethyl phosphate 55.81
    4-methyl-2-pentanol 47.1
    propionitrile 91.68
    vinylene carbonate 115.9
    1,1,2-trichlorotrifluoroethane 173.96
    DMS 62.05
    cumene 26.02
    2-octanol 56.47
    2-hexanone 121.19
    octyl acetate 71.54
    limonene 94.42
    1,2-dimethoxyethane 202.65
    ethyl orthosilicate 60.79
    tributyl phosphate 52.92
    diacetone alcohol 88.95
    N,N-dimethylaniline 48.92
    acrylonitrile 90.19
    aniline 84.65
    1,3-propanediol 114.72
    bromobenzene 94.69
    dibromomethane 201.45
    1,1,2,2-tetrachloroethane 196.22
    2-methyl-cyclohexyl acetate 94.93
    tetrabutyl urea 71.14
    diisobutyl methanol 71.46
    2-phenylethanol 91.59
    styrene 42.55
    dioctyl adipate 79.07
    dimethyl sulfate 44.95
    ethyl butyrate 132.79
    methyl lactate 42.64
    butyl lactate 74.6
    diethyl carbonate 70.37
    propanediol butyl ether 98.81
    triethyl orthoformate 98.2
    p-tert-butyltoluene 48.92
    methyl 4-tert-butylbenzoate 75.82
    morpholine 308.09
    tert-butylamine 94.11
    n-dodecanol 46.02
    dimethoxymethane 115.92
    ethylene carbonate 102.37
    cyrene 94.99
    2-ethoxyethyl acetate 107.73
    2-ethylhexyl acetate 131.96
    1,2,4-trichlorobenzene 97.15
    4-methylpyridine 145.04
    dibutyl ether 122.08
    2,6-dimethyl-4-heptanol 71.46
    DEF 114.64
    dimethyl isosorbide 179.79
    tetrachloroethylene 168.27
    eugenol 81.84
    triacetin 92.22
    span 80 124.96
    1,4-butanediol 45.97
    1,1-dichloroethane 142.77
    2-methyl-1-pentanol 74.76
    methyl formate 71.89
    2-methyl-1-butanol 96.12
    n-decane 27.61
    butyronitrile 121.24
    3,7-dimethyl-1-octanol 72.57
    1-chlorooctane 62.07
    1-chlorotetradecane 28.92
    n-nonane 29.92
    undecane 19.94
    tert-butylcyclohexane 23.42
    cyclooctane 37.24
    cyclopentanol 190.39
    tetrahydropyran 383.6
    tert-amyl methyl ether 76.08
    2,5,8-trioxanonane 195.48
    1-hexene 97.5
    2-isopropoxyethanol 86.27
    2,2,2-trifluoroethanol 60.66
    methyl butyrate 92.11

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction