Diisoamyl trisulfide

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  • Identifiers

    CAS number
    955371-64-9

    Molecular formula
    C10H22S3

    SMILES
    CC(C)CCSSSCCC(C)C

  • Odor profile

    Fragrance
    Sulfurous 81.49%
    Onion 71.58%
    Alliaceous 60.4%
    Garlic 59.11%
    Savory 56.32%
    Meaty 55.62%
    Green 50.85%
    Vegetable 49.9%
    Roasted 46.03%
    Cooked 44.67%

     

    Flavor
    Sulfurous 44.64%
    Onion 38.22%
    Garlic 28.64%
    Green 28.01%
    Alliaceous 27.71%
    Sulfury 27.25%
    Meaty 23.0%
    Greasy 22.92%
    Glue 22.82%
    Skunky 22.69%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    5.66 (weak acid)

    Molecular weight
    238.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    293°C

    Flash point

    • 146.72 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Diisoamyl trisulfide
    • Bis(3-methylbutyl)trisulfane
    • FEMA No. 4580
    • Trisulfide, bis(3-methylbutyl)
    • 955371-64-9
    • 3U69NSA96G
    • UNII-3U69NSA96G
    • ISOAMYL TRISULFIDE
    • DTXSID00241870
    • SCHEMBL26212729
    • DTXCID30164361
    • JTXFQKUKJPXFNH-UHFFFAOYSA-N
    • Q27258037

  • Applications

    Diisoamyl trisulfide (CAS 955371-64-9) is used primarily as a sulfur-containing odorant and fragrance ingredient. In perfumery and flavor applications it can contribute onion/garlic-like notes and may serve as an odorant and fragrance fixative in cosmetic and household formulations. It may be employed in cosmetics/personal care for fragrance profiles and in air fresheners and cleaners to impart distinctive sulfurous notes. In industrial manufacturing it functions as an intermediate for the synthesis of sulfur-containing compounds and thio-derivatives, with potential relevance to specialty polymers and coatings, subject to formulation specifics and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 442.51
    methanol 175.71
    isopropanol 509.58
    water 0.03
    ethyl acetate 2626.13
    n-propanol 523.47
    acetone 3312.66
    n-butanol 739.68
    acetonitrile 871.94
    DMF 2166.52
    toluene 3606.18
    isobutanol 547.97
    1,4-dioxane 4387.52
    methyl acetate 1777.7
    THF 9328.58
    2-butanone 2648.56
    n-pentanol 584.32
    sec-butanol 682.52
    n-hexane 1044.27
    ethylene glycol 40.3
    NMP 3214.28
    cyclohexane 3273.26
    DMSO 1943.53
    n-butyl acetate 3428.39
    n-octanol 819.14
    chloroform 5297.53
    n-propyl acetate 1826.36
    acetic acid 606.11
    dichloromethane 4338.12
    cyclohexanone 6501.49
    propylene glycol 144.71
    isopropyl acetate 2232.55
    DMAc 2137.28
    2-ethoxyethanol 749.69
    isopentanol 830.38
    n-heptane 1455.81
    ethyl formate 982.72
    1,2-dichloroethane 3429.96
    n-hexanol 1118.1
    2-methoxyethanol 1007.57
    isobutyl acetate 1414.67
    tetrachloromethane 1209.94
    n-pentyl acetate 1807.41
    transcutol 4072.97
    n-heptanol 660.83
    ethylbenzene 1460.43
    MIBK 1981.72
    2-propoxyethanol 1450.07
    tert-butanol 1027.91
    MTBE 2664.46
    2-butoxyethanol 956.8
    propionic acid 570.96
    o-xylene 1788.46
    formic acid 57.49
    diethyl ether 2558.31
    m-xylene 2074.03
    p-xylene 2013.63
    chlorobenzene 3096.84
    dimethyl carbonate 727.24
    n-octane 510.24
    formamide 141.58
    cyclopentanone 6637.59
    2-pentanone 3086.96
    anisole 2029.91
    cyclopentyl methyl ether 5496.24
    gamma-butyrolactone 4363.25
    1-methoxy-2-propanol 1116.73
    pyridine 4422.31
    3-pentanone 2475.21
    furfural 3252.57
    n-dodecane 261.8
    diethylene glycol 518.95
    diisopropyl ether 1490.11
    tert-amyl alcohol 1026.71
    acetylacetone 3628.04
    n-hexadecane 333.34
    acetophenone 1876.81
    methyl propionate 1770.17
    isopentyl acetate 3069.04
    trichloroethylene 6253.16
    n-nonanol 788.32
    cyclohexanol 1893.41
    benzyl alcohol 996.51
    2-ethylhexanol 1292.71
    isooctanol 640.01
    dipropyl ether 3226.99
    1,2-dichlorobenzene 2360.73
    ethyl lactate 509.43
    propylene carbonate 2611.3
    n-methylformamide 534.02
    2-pentanol 813.6
    n-pentane 791.1
    1-propoxy-2-propanol 1787.04
    1-methoxy-2-propyl acetate 2734.05
    2-(2-methoxypropoxy) propanol 1018.05
    mesitylene 1449.43
    ε-caprolactone 4049.12
    p-cymene 1190.7
    epichlorohydrin 5016.29
    1,1,1-trichloroethane 4459.33
    2-aminoethanol 134.01
    morpholine-4-carbaldehyde 3102.19
    sulfolane 4767.81
    2,2,4-trimethylpentane 417.47
    2-methyltetrahydrofuran 6236.1
    n-hexyl acetate 2242.75
    isooctane 392.89
    2-(2-butoxyethoxy)ethanol 1392.12
    sec-butyl acetate 1647.34
    tert-butyl acetate 2895.28
    decalin 927.66
    glycerin 185.52
    diglyme 3184.0
    acrylic acid 416.82
    isopropyl myristate 1076.77
    n-butyric acid 1416.35
    acetyl acetate 1818.12
    di(2-ethylhexyl) phthalate 606.6
    ethyl propionate 1665.38
    nitromethane 1317.1
    1,2-diethoxyethane 3342.65
    benzonitrile 1880.33
    trioctyl phosphate 500.7
    1-bromopropane 2737.96
    gamma-valerolactone 5953.2
    n-decanol 582.92
    triethyl phosphate 896.42
    4-methyl-2-pentanol 592.14
    propionitrile 999.66
    vinylene carbonate 1831.33
    1,1,2-trichlorotrifluoroethane 2206.37
    DMS 1347.98
    cumene 866.43
    2-octanol 601.44
    2-hexanone 2096.34
    octyl acetate 1157.02
    limonene 2249.54
    1,2-dimethoxyethane 2675.2
    ethyl orthosilicate 983.44
    tributyl phosphate 691.49
    diacetone alcohol 1784.94
    N,N-dimethylaniline 1372.04
    acrylonitrile 911.84
    aniline 1969.93
    1,3-propanediol 316.14
    bromobenzene 4125.23
    dibromomethane 3451.15
    1,1,2,2-tetrachloroethane 5342.64
    2-methyl-cyclohexyl acetate 1901.41
    tetrabutyl urea 959.18
    diisobutyl methanol 1018.97
    2-phenylethanol 1265.77
    styrene 1941.23
    dioctyl adipate 1276.76
    dimethyl sulfate 1029.25
    ethyl butyrate 2547.55
    methyl lactate 532.14
    butyl lactate 934.81
    diethyl carbonate 1329.72
    propanediol butyl ether 745.56
    triethyl orthoformate 1959.2
    p-tert-butyltoluene 1270.68
    methyl 4-tert-butylbenzoate 1345.42
    morpholine 4355.57
    tert-butylamine 884.47
    n-dodecanol 464.65
    dimethoxymethane 1838.6
    ethylene carbonate 1787.9
    cyrene 1022.72
    2-ethoxyethyl acetate 2059.24
    2-ethylhexyl acetate 2770.09
    1,2,4-trichlorobenzene 2781.79
    4-methylpyridine 4603.76
    dibutyl ether 2749.18
    2,6-dimethyl-4-heptanol 1018.97
    DEF 2590.62
    dimethyl isosorbide 2459.59
    tetrachloroethylene 3019.01
    eugenol 909.43
    triacetin 1684.69
    span 80 1107.88
    1,4-butanediol 144.02
    1,1-dichloroethane 3461.87
    2-methyl-1-pentanol 666.24
    methyl formate 555.47
    2-methyl-1-butanol 716.01
    n-decane 542.91
    butyronitrile 1400.74
    3,7-dimethyl-1-octanol 1062.31
    1-chlorooctane 1458.53
    1-chlorotetradecane 544.0
    n-nonane 610.41
    undecane 356.48
    tert-butylcyclohexane 729.0
    cyclooctane 1390.67
    cyclopentanol 1666.36
    tetrahydropyran 6568.73
    tert-amyl methyl ether 2153.13
    2,5,8-trioxanonane 1796.51
    1-hexene 1681.36
    2-isopropoxyethanol 735.74
    2,2,2-trifluoroethanol 206.55
    methyl butyrate 2138.32

    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