1-(1-Sulfanylpropylsulfanyl)propane-1-thiol

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  • Identifiers

    CAS number
    53897-60-2

    Molecular formula
    C6H14S3

    SMILES
    CCC(S)SC(CC)S

  • Odor profile

    Fruity 83.37%
    Sulfurous 72.4%
    Onion 63.89%
    Alliaceous 55.31%
    Garlic 52.41%
    Tropical 46.38%
    Green 42.95%
    Meaty 42.88%
    Savory 40.83%
    Roasted 39.23%

    Scent© AI

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    4.55 (weak acid)

    Molecular weight
    182.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    244°C

    Flash point est.
    90.98 ˚C

    Solubility expt.

    • slightly

  • Synonyms

    • 1-(1-Sulfanylpropylsulfanyl)propane-1-thiol
    • bis(1-mercaptopropyl) sulfide
    • 53897-60-2
    • 1-Propanethiol, 1,1'-thiobis-
    • 2H23KZ912J
    • UNII-2H23KZ912J
    • 1,1'-Thiobis-1-propanethiol
    • FEMA no. 4297, bis(1-mercaptopropyl) sulfide-
    • SCHEMBL330433
    • DTXSID90968685
    • CHEBI:173868
    • 1,1'-Sulfanediyldi(propane-1-thiol)
    • 1-(1-sulanylpropylsulanyl)propane-1-thiol
    • NS00123534
    • 1-[(1-SULFANYLPROPYL)SULFANYL]PROPANE-1-THIOL
    • Q27254725

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 84.14
    methanol 53.33
    isopropanol 106.28
    water 0.07
    ethyl acetate 174.81
    n-propanol 104.99
    acetone 373.01
    n-butanol 114.39
    acetonitrile 110.55
    DMF 511.12
    toluene 215.29
    isobutanol 101.64
    1,4-dioxane 480.33
    methyl acetate 195.44
    THF 999.46
    2-butanone 306.63
    n-pentanol 94.72
    sec-butanol 121.84
    n-hexane 34.45
    ethylene glycol 20.48
    NMP 658.23
    cyclohexane 118.87
    DMSO 489.95
    n-butyl acetate 304.72
    n-octanol 129.52
    chloroform 562.62
    n-propyl acetate 161.31
    acetic acid 104.34
    dichloromethane 472.48
    cyclohexanone 684.28
    propylene glycol 41.66
    isopropyl acetate 145.08
    DMAc 404.93
    2-ethoxyethanol 118.39
    isopentanol 107.13
    n-heptane 79.44
    ethyl formate 122.05
    1,2-dichloroethane 295.58
    n-hexanol 182.34
    2-methoxyethanol 163.34
    isobutyl acetate 144.79
    tetrachloromethane 157.98
    n-pentyl acetate 202.89
    transcutol 277.07
    n-heptanol 112.93
    ethylbenzene 108.04
    MIBK 175.26
    2-propoxyethanol 219.65
    tert-butanol 182.41
    MTBE 217.69
    2-butoxyethanol 152.02
    propionic acid 105.63
    o-xylene 147.53
    formic acid 12.56
    diethyl ether 173.6
    m-xylene 146.38
    p-xylene 164.1
    chlorobenzene 258.74
    dimethyl carbonate 78.09
    n-octane 37.94
    formamide 26.36
    cyclopentanone 865.45
    2-pentanone 256.4
    anisole 196.27
    cyclopentyl methyl ether 378.77
    gamma-butyrolactone 638.56
    1-methoxy-2-propanol 161.28
    pyridine 388.86
    3-pentanone 208.28
    furfural 460.3
    n-dodecane 30.31
    diethylene glycol 127.9
    diisopropyl ether 87.64
    tert-amyl alcohol 145.96
    acetylacetone 310.93
    n-hexadecane 36.11
    acetophenone 204.82
    methyl propionate 155.31
    isopentyl acetate 276.66
    trichloroethylene 576.68
    n-nonanol 118.34
    cyclohexanol 230.86
    benzyl alcohol 144.73
    2-ethylhexanol 155.71
    isooctanol 100.18
    dipropyl ether 236.64
    1,2-dichlorobenzene 248.21
    ethyl lactate 82.02
    propylene carbonate 344.85
    n-methylformamide 110.87
    2-pentanol 96.57
    n-pentane 34.37
    1-propoxy-2-propanol 217.35
    1-methoxy-2-propyl acetate 238.63
    2-(2-methoxypropoxy) propanol 160.46
    mesitylene 111.57
    ε-caprolactone 430.58
    p-cymene 131.63
    epichlorohydrin 523.93
    1,1,1-trichloroethane 422.77
    2-aminoethanol 42.22
    morpholine-4-carbaldehyde 485.24
    sulfolane 923.98
    2,2,4-trimethylpentane 27.62
    2-methyltetrahydrofuran 592.68
    n-hexyl acetate 248.07
    isooctane 23.77
    2-(2-butoxyethoxy)ethanol 188.59
    sec-butyl acetate 125.11
    tert-butyl acetate 198.72
    decalin 52.04
    glycerin 57.91
    diglyme 358.55
    acrylic acid 91.26
    isopropyl myristate 142.29
    n-butyric acid 160.67
    acetyl acetate 141.71
    di(2-ethylhexyl) phthalate 116.95
    ethyl propionate 127.78
    nitromethane 182.11
    1,2-diethoxyethane 215.98
    benzonitrile 233.82
    trioctyl phosphate 102.93
    1-bromopropane 231.19
    gamma-valerolactone 684.17
    n-decanol 93.45
    triethyl phosphate 116.69
    4-methyl-2-pentanol 69.1
    propionitrile 136.33
    vinylene carbonate 278.61
    1,1,2-trichlorotrifluoroethane 297.28
    DMS 165.8
    cumene 86.06
    2-octanol 106.19
    2-hexanone 215.79
    octyl acetate 160.56
    limonene 207.86
    1,2-dimethoxyethane 312.38
    ethyl orthosilicate 112.45
    tributyl phosphate 114.76
    diacetone alcohol 206.7
    N,N-dimethylaniline 149.98
    acrylonitrile 144.03
    aniline 168.05
    1,3-propanediol 72.24
    bromobenzene 301.97
    dibromomethane 347.27
    1,1,2,2-tetrachloroethane 489.1
    2-methyl-cyclohexyl acetate 215.67
    tetrabutyl urea 161.58
    diisobutyl methanol 121.78
    2-phenylethanol 183.55
    styrene 136.32
    dioctyl adipate 176.04
    dimethyl sulfate 160.19
    ethyl butyrate 214.88
    methyl lactate 82.14
    butyl lactate 147.01
    diethyl carbonate 140.73
    propanediol butyl ether 139.14
    triethyl orthoformate 161.59
    p-tert-butyltoluene 137.74
    methyl 4-tert-butylbenzoate 200.5
    morpholine 454.79
    tert-butylamine 112.32
    n-dodecanol 78.95
    dimethoxymethane 224.85
    ethylene carbonate 233.4
    cyrene 218.34
    2-ethoxyethyl acetate 193.73
    2-ethylhexyl acetate 251.25
    1,2,4-trichlorobenzene 318.33
    4-methylpyridine 393.6
    dibutyl ether 192.68
    2,6-dimethyl-4-heptanol 121.78
    DEF 245.52
    dimethyl isosorbide 365.93
    tetrachloroethylene 295.58
    eugenol 174.63
    triacetin 199.87
    span 80 188.18
    1,4-butanediol 43.81
    1,1-dichloroethane 341.07
    2-methyl-1-pentanol 92.84
    methyl formate 108.2
    2-methyl-1-butanol 101.38
    n-decane 49.29
    butyronitrile 167.64
    3,7-dimethyl-1-octanol 132.12
    1-chlorooctane 138.69
    1-chlorotetradecane 68.19
    n-nonane 50.92
    undecane 37.1
    tert-butylcyclohexane 46.87
    cyclooctane 46.97
    cyclopentanol 277.61
    tetrahydropyran 544.92
    tert-amyl methyl ether 167.18
    2,5,8-trioxanonane 270.3
    1-hexene 99.12
    2-isopropoxyethanol 114.43
    2,2,2-trifluoroethanol 43.3
    methyl butyrate 182.51

    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