3-Methyl-5-pentyl-1,2,4-trithiolane

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  • Identifiers

    CAS number
    101517-93-5

    Molecular formula
    C8H16S3

    SMILES
    CCCCCC1SC(SS1)C

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 56.68%
    Meaty 55.34%
    Roasted 52.52%
    Onion 46.99%
    Fatty 39.06%
    Savory 38.95%
    Cooked 36.12%
    Alliaceous 35.01%
    Nutty 31.04%
    Garlic 29.39%

     

    Flavor
    Sulfurous 46.6%
    Green 30.57%
    Roasted 26.65%
    Meaty 25.05%
    Alliaceous 24.69%
    Onion 24.02%
    Tropical 22.7%
    Sulfury 22.61%
    Greasy 22.37%
    Blackberry 22.1%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    4.78 (weak acid)

    Molecular weight
    208.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    286°C

    Flash point

    • 138.06 ˚C est.

  • Synonyms

    • 3-Methyl-5-pentyl-1,2,4-trithiolane
    • 101517-93-5
    • RefChem:94796
    • SCHEMBL26963131
    • CHEBI:174033
    • DTXSID001295292
    • 3-methyl-5-pentyl-1 ,2,4-trithiolane
    • 101517-93-5

  • Applications

    3-Methyl-5-pentyl-1,2,4-trithiolane (CAS 101517-93-5) is a sulfur-containing heterocyclic compound. In real-world applications, it may be considered as an odorant/fragrance ingredient for perfumery and cosmetics, where its sulfur-associated notes can contribute to complex fragrance profiles. It may also be evaluated as a chemical intermediate for the synthesis of sulfur-containing polymers and specialty materials, serving as a building block in organosulfur chemistry. In industrial manufacturing, it could be used as a precursor for sulfur-containing polymer systems or as a specialty additive in coatings and inks. Its use is subject to local regulations and formulation limits, and confirmation should be obtained from supplier data and regulatory guidance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1362.54
    methanol 597.57
    isopropanol 1233.42
    water 0.08
    ethyl acetate 5252.94
    n-propanol 1342.67
    acetone 8118.88
    n-butanol 1497.28
    acetonitrile 2401.67
    DMF 4939.61
    toluene 3652.56
    isobutanol 1111.98
    1,4-dioxane 9004.78
    methyl acetate 3637.7
    THF 12282.79
    2-butanone 5181.04
    n-pentanol 955.7
    sec-butanol 1139.28
    n-hexane 254.55
    ethylene glycol 134.13
    NMP 3593.09
    cyclohexane 1332.02
    DMSO 4058.01
    n-butyl acetate 5202.59
    n-octanol 712.86
    chloroform 7389.88
    n-propyl acetate 2745.21
    acetic acid 1290.88
    dichloromethane 6052.64
    cyclohexanone 9263.8
    propylene glycol 309.57
    isopropyl acetate 3779.65
    DMAc 3154.57
    2-ethoxyethanol 1527.8
    isopentanol 1409.56
    n-heptane 391.5
    ethyl formate 2128.4
    1,2-dichloroethane 4942.93
    n-hexanol 1622.31
    2-methoxyethanol 2461.34
    isobutyl acetate 1803.98
    tetrachloromethane 1332.15
    n-pentyl acetate 2100.19
    transcutol 6603.66
    n-heptanol 671.22
    ethylbenzene 1038.72
    MIBK 2697.86
    2-propoxyethanol 2869.76
    tert-butanol 1788.16
    MTBE 3864.25
    2-butoxyethanol 1303.58
    propionic acid 1098.63
    o-xylene 1436.65
    formic acid 168.57
    diethyl ether 4547.52
    m-xylene 1851.37
    p-xylene 1355.12
    chlorobenzene 3788.35
    dimethyl carbonate 1392.97
    n-octane 141.72
    formamide 430.07
    cyclopentanone 8801.15
    2-pentanone 5405.22
    anisole 2264.8
    cyclopentyl methyl ether 4957.45
    gamma-butyrolactone 6638.6
    1-methoxy-2-propanol 2206.46
    pyridine 7290.6
    3-pentanone 3671.36
    furfural 4866.49
    n-dodecane 103.11
    diethylene glycol 1356.37
    diisopropyl ether 1548.56
    tert-amyl alcohol 1321.75
    acetylacetone 6474.72
    n-hexadecane 130.91
    acetophenone 1935.67
    methyl propionate 3193.76
    isopentyl acetate 4052.78
    trichloroethylene 8799.52
    n-nonanol 636.26
    cyclohexanol 2398.1
    benzyl alcohol 1297.31
    2-ethylhexanol 1182.03
    isooctanol 603.36
    dipropyl ether 2732.29
    1,2-dichlorobenzene 2697.41
    ethyl lactate 654.7
    propylene carbonate 3731.97
    n-methylformamide 1452.0
    2-pentanol 1159.9
    n-pentane 328.69
    1-propoxy-2-propanol 2415.18
    1-methoxy-2-propyl acetate 4246.48
    2-(2-methoxypropoxy) propanol 1285.02
    mesitylene 1111.56
    ε-caprolactone 5942.34
    p-cymene 764.71
    epichlorohydrin 7470.24
    1,1,1-trichloroethane 5949.59
    2-aminoethanol 335.57
    morpholine-4-carbaldehyde 5417.92
    sulfolane 5439.28
    2,2,4-trimethylpentane 177.73
    2-methyltetrahydrofuran 7569.4
    n-hexyl acetate 2336.85
    isooctane 194.72
    2-(2-butoxyethoxy)ethanol 1874.97
    sec-butyl acetate 1916.16
    tert-butyl acetate 4221.87
    decalin 352.37
    glycerin 424.34
    diglyme 4601.39
    acrylic acid 784.16
    isopropyl myristate 920.04
    n-butyric acid 2594.23
    acetyl acetate 3454.82
    di(2-ethylhexyl) phthalate 679.47
    ethyl propionate 2115.01
    nitromethane 3798.38
    1,2-diethoxyethane 4309.39
    benzonitrile 2697.21
    trioctyl phosphate 509.47
    1-bromopropane 3023.92
    gamma-valerolactone 10203.6
    n-decanol 473.14
    triethyl phosphate 867.9
    4-methyl-2-pentanol 777.95
    propionitrile 2032.4
    vinylene carbonate 3240.04
    1,1,2-trichlorotrifluoroethane 3123.57
    DMS 1767.76
    cumene 555.82
    2-octanol 514.48
    2-hexanone 2776.14
    octyl acetate 1057.53
    limonene 1472.77
    1,2-dimethoxyethane 4561.65
    ethyl orthosilicate 906.58
    tributyl phosphate 728.55
    diacetone alcohol 2564.51
    N,N-dimethylaniline 1125.27
    acrylonitrile 1997.9
    aniline 2590.98
    1,3-propanediol 897.32
    bromobenzene 4607.14
    dibromomethane 4339.18
    1,1,2,2-tetrachloroethane 6315.89
    2-methyl-cyclohexyl acetate 1709.33
    tetrabutyl urea 892.44
    diisobutyl methanol 800.44
    2-phenylethanol 1624.76
    styrene 1592.78
    dioctyl adipate 1224.12
    dimethyl sulfate 1720.31
    ethyl butyrate 2876.48
    methyl lactate 900.97
    butyl lactate 1103.9
    diethyl carbonate 1607.59
    propanediol butyl ether 1028.34
    triethyl orthoformate 1922.21
    p-tert-butyltoluene 815.46
    methyl 4-tert-butylbenzoate 1369.02
    morpholine 8434.04
    tert-butylamine 1171.6
    n-dodecanol 379.38
    dimethoxymethane 4143.02
    ethylene carbonate 3302.95
    cyrene 1335.69
    2-ethoxyethyl acetate 3066.11
    2-ethylhexyl acetate 3263.67
    1,2,4-trichlorobenzene 2986.25
    4-methylpyridine 7214.4
    dibutyl ether 1948.4
    2,6-dimethyl-4-heptanol 800.44
    DEF 4431.16
    dimethyl isosorbide 2906.96
    tetrachloroethylene 3655.33
    eugenol 1125.93
    triacetin 2000.95
    span 80 1283.15
    1,4-butanediol 304.76
    1,1-dichloroethane 5168.38
    2-methyl-1-pentanol 866.19
    methyl formate 1396.75
    2-methyl-1-butanol 1185.41
    n-decane 196.58
    butyronitrile 2716.65
    3,7-dimethyl-1-octanol 869.24
    1-chlorooctane 853.69
    1-chlorotetradecane 319.45
    n-nonane 201.76
    undecane 133.73
    tert-butylcyclohexane 262.63
    cyclooctane 421.75
    cyclopentanol 1980.37
    tetrahydropyran 9431.33
    tert-amyl methyl ether 2298.14
    2,5,8-trioxanonane 2467.38
    1-hexene 1021.96
    2-isopropoxyethanol 1203.15
    2,2,2-trifluoroethanol 489.12
    methyl butyrate 2965.52

    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