1,1-Propanedithiol

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  • Identifiers

    CAS number
    88497-17-0

    Molecular formula
    C3H8S2

    SMILES
    CCC(S)S

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 81.02%
    Onion 73.22%
    Meaty 67.97%
    Garlic 60.89%
    Alliaceous 55.5%
    Roasted 55.29%
    Savory 54.39%
    Cooked 42.49%
    Burnt 34.93%
    Pungent 32.96%

     

    Flavor
    Sulfurous 65.15%
    Onion 50.44%
    Meaty 46.82%
    Sulfury 41.79%
    Garlic 34.12%
    Roasted 28.99%
    Fishy 26.08%
    Alliaceous 24.35%
    Gassy 23.71%
    Cabbage 23.68%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.91 (weak base)

    Molecular weight
    108.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    136°C

    Flash point

    • 27.91 ˚C est.

    Solubility expt.

    • Very slightly soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 1,1-propanedithiol
    • Propanedithiol
    • 1,1-dimercaptopropane
    • WXB7P88MHJ
    • Fema No. 4670
    • UNII-WXB7P88MHJ
    • 88497-17-0
    • DTXSID701015823
    • 1,a1-aPropanedithiol
    • 1,1-Propane dithiol
    • SCHEMBL302698
    • DTXCID30374680
    • NS00123691
    • 801-683-5

  • Applications

    1,1-Propanedithiol (CAS 88497-17-0) is a geminal dithiol used as a crosslinking agent and chain extender in polymer formulations, notably epoxy and polyurethane systems, to improve network density and mechanical properties; it may serve as an intermediate in the synthesis of organosulfur compounds; in coatings and adhesives, it can function as a curing/hardening additive to promote polymer networks; it can also act as a chelating/complexing agent in formulations to stabilize metal ions; in fragrance applications, sulfur-containing mercaptan-type materials may be evaluated as odor notes at low concentrations; and it may be used as a building block for further sulfur-containing compounds or surface treatments in specialty industrial processes, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 105.11
    methanol 106.1
    isopropanol 84.84
    water 0.98
    ethyl acetate 104.05
    n-propanol 97.13
    acetone 126.3
    n-butanol 102.4
    acetonitrile 82.18
    DMF 141.8
    toluene 56.14
    isobutanol 65.47
    1,4-dioxane 193.97
    methyl acetate 99.32
    THF 265.06
    2-butanone 121.89
    n-pentanol 76.19
    sec-butanol 91.39
    n-hexane 14.85
    ethylene glycol 27.67
    NMP 145.03
    cyclohexane 23.12
    DMSO 141.71
    n-butyl acetate 113.53
    n-octanol 69.04
    chloroform 233.18
    n-propyl acetate 66.07
    acetic acid 93.85
    dichloromethane 142.26
    cyclohexanone 139.11
    propylene glycol 46.51
    isopropyl acetate 72.79
    DMAc 154.2
    2-ethoxyethanol 102.83
    isopentanol 80.87
    n-heptane 26.78
    ethyl formate 59.55
    1,2-dichloroethane 84.91
    n-hexanol 121.77
    2-methoxyethanol 154.36
    isobutyl acetate 47.34
    tetrachloromethane 68.86
    n-pentyl acetate 80.05
    transcutol 304.98
    n-heptanol 78.54
    ethylbenzene 29.5
    MIBK 69.46
    2-propoxyethanol 160.7
    tert-butanol 110.34
    MTBE 98.86
    2-butoxyethanol 115.01
    propionic acid 82.02
    o-xylene 45.1
    formic acid 29.2
    diethyl ether 112.27
    m-xylene 40.94
    p-xylene 41.84
    chlorobenzene 77.86
    dimethyl carbonate 37.05
    n-octane 11.96
    formamide 44.52
    cyclopentanone 173.72
    2-pentanone 105.02
    anisole 75.97
    cyclopentyl methyl ether 111.47
    gamma-butyrolactone 138.76
    1-methoxy-2-propanol 127.74
    pyridine 144.69
    3-pentanone 84.24
    furfural 158.33
    n-dodecane 9.26
    diethylene glycol 111.4
    diisopropyl ether 39.16
    tert-amyl alcohol 105.77
    acetylacetone 124.78
    n-hexadecane 9.98
    acetophenone 73.77
    methyl propionate 74.38
    isopentyl acetate 86.96
    trichloroethylene 181.77
    n-nonanol 66.1
    cyclohexanol 77.32
    benzyl alcohol 64.99
    2-ethylhexanol 79.56
    isooctanol 59.3
    dipropyl ether 91.2
    1,2-dichlorobenzene 70.46
    ethyl lactate 40.28
    propylene carbonate 86.45
    n-methylformamide 63.55
    2-pentanol 76.15
    n-pentane 19.72
    1-propoxy-2-propanol 133.4
    1-methoxy-2-propyl acetate 100.93
    2-(2-methoxypropoxy) propanol 105.15
    mesitylene 28.94
    ε-caprolactone 115.91
    p-cymene 37.19
    epichlorohydrin 139.04
    1,1,1-trichloroethane 129.06
    2-aminoethanol 56.27
    morpholine-4-carbaldehyde 166.89
    sulfolane 157.91
    2,2,4-trimethylpentane 12.48
    2-methyltetrahydrofuran 165.42
    n-hexyl acetate 93.39
    isooctane 8.98
    2-(2-butoxyethoxy)ethanol 139.69
    sec-butyl acetate 51.94
    tert-butyl acetate 89.94
    decalin 12.59
    glycerin 63.6
    diglyme 210.24
    acrylic acid 68.23
    isopropyl myristate 46.94
    n-butyric acid 116.05
    acetyl acetate 80.13
    di(2-ethylhexyl) phthalate 47.22
    ethyl propionate 57.31
    nitromethane 117.89
    1,2-diethoxyethane 133.16
    benzonitrile 73.66
    trioctyl phosphate 35.1
    1-bromopropane 75.87
    gamma-valerolactone 174.65
    n-decanol 49.35
    triethyl phosphate 45.09
    4-methyl-2-pentanol 48.06
    propionitrile 75.87
    vinylene carbonate 76.45
    1,1,2-trichlorotrifluoroethane 142.25
    DMS 59.56
    cumene 25.87
    2-octanol 52.04
    2-hexanone 82.41
    octyl acetate 59.27
    limonene 57.61
    1,2-dimethoxyethane 152.39
    ethyl orthosilicate 48.75
    tributyl phosphate 39.63
    diacetone alcohol 111.12
    N,N-dimethylaniline 56.62
    acrylonitrile 79.84
    aniline 80.23
    1,3-propanediol 80.12
    bromobenzene 70.85
    dibromomethane 106.87
    1,1,2,2-tetrachloroethane 154.8
    2-methyl-cyclohexyl acetate 70.0
    tetrabutyl urea 51.7
    diisobutyl methanol 48.43
    2-phenylethanol 87.81
    styrene 39.95
    dioctyl adipate 62.47
    dimethyl sulfate 59.91
    ethyl butyrate 81.91
    methyl lactate 52.37
    butyl lactate 63.27
    diethyl carbonate 52.05
    propanediol butyl ether 91.76
    triethyl orthoformate 69.71
    p-tert-butyltoluene 40.07
    methyl 4-tert-butylbenzoate 84.03
    morpholine 186.98
    tert-butylamine 71.52
    n-dodecanol 38.67
    dimethoxymethane 101.02
    ethylene carbonate 62.01
    cyrene 86.24
    2-ethoxyethyl acetate 97.88
    2-ethylhexyl acetate 75.73
    1,2,4-trichlorobenzene 95.44
    4-methylpyridine 121.98
    dibutyl ether 72.69
    2,6-dimethyl-4-heptanol 48.43
    DEF 100.85
    dimethyl isosorbide 153.42
    tetrachloroethylene 117.42
    eugenol 85.31
    triacetin 95.36
    span 80 104.05
    1,4-butanediol 35.63
    1,1-dichloroethane 107.35
    2-methyl-1-pentanol 69.71
    methyl formate 46.26
    2-methyl-1-butanol 77.81
    n-decane 15.32
    butyronitrile 85.36
    3,7-dimethyl-1-octanol 62.44
    1-chlorooctane 43.67
    1-chlorotetradecane 20.66
    n-nonane 14.82
    undecane 11.33
    tert-butylcyclohexane 13.49
    cyclooctane 10.53
    cyclopentanol 88.13
    tetrahydropyran 162.09
    tert-amyl methyl ether 79.98
    2,5,8-trioxanonane 164.95
    1-hexene 45.71
    2-isopropoxyethanol 82.65
    2,2,2-trifluoroethanol 41.11
    methyl butyrate 69.82

    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