Di-tert-hexyl disulphide

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  • Identifiers

    CAS number
    91636-02-1

    Molecular formula
    C12H26S2

    SMILES
    CCCC(C)(C)SSC(C)(C)CCC

  • Odor profile

    Fragrance
    Sulfurous 93.04%
    Green 84.87%
    Meaty 76.54%
    Vegetable 76.31%
    Alliaceous 70.69%
    Savory 61.32%
    Onion 55.59%
    Tropical 49.79%
    Garlic 43.03%
    Roasted 42.75%

     

    Flavor
    Sulfurous 43.63%
    Green 28.79%
    Sulfury 27.75%
    Meaty 26.61%
    Onion 25.82%
    Burnt 24.25%
    Blackberry 22.2%
    Black currant 21.87%
    Bloody 21.85%
    Catty 21.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    7.22 (neutral)

    Molecular weight
    234.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 117.17 ˚C est.

  • Synonyms

    • Di-tert-hexyl disulphide
    • Bis(1,1-dimethylbutyl) disulfide
    • 91636-02-1
    • NSC-677453
    • NSC-159040
    • P3W32T2E46
    • Disulfide, bis(1,1-dimethylbutyl)
    • EINECS 304-188-8
    • 94247-12-8
    • DTXSID20241251
    • NSC677453
    • 2-Methyl-2-((2-methylpentan-2-yl)disulfanyl)pentane
    • 1,1-Dimethylbutyl disulfide
    • di-t-hexyl disulfide
    • UNII-P3W32T2E46
    • CHEMBL439602
    • SCHEMBL9901640
    • DTXCID20163742
    • LFRBEBAWOFBWRJ-UHFFFAOYSA-N
    • NSC159040
    • AKOS024333846
    • NS00040322
    • 2-(1,1-dimethylbutyldisulfanyl)-2-methyl-pentane

  • Applications

    Di-tert-hexyl disulphide (CAS 91636-02-1) is primarily used as a sulfur-containing intermediate in organic synthesis, providing a building block for the preparation of other sulfur-containing compounds. In polymer and plastics processing, it may function as a reactive sulfur source or crosslinking agent under appropriate conditions, enabling modification of rubber or resin properties. In fragrance applications, it can be encountered as a potential odorant or fixative with sulfur notes, while in coatings and inks it may serve as a specialty additive or processing aid. It is also considered for use in cleaning formulations as a processing aid or fragrance component, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 278.11
    methanol 111.62
    isopropanol 430.55
    water 0.05
    ethyl acetate 1987.09
    n-propanol 453.22
    acetone 1721.42
    n-butanol 635.87
    acetonitrile 501.61
    DMF 2272.53
    toluene 3368.91
    isobutanol 599.38
    1,4-dioxane 2748.8
    methyl acetate 1524.15
    THF 5771.33
    2-butanone 2212.37
    n-pentanol 469.22
    sec-butanol 685.8
    n-hexane 1078.05
    ethylene glycol 30.14
    NMP 4022.01
    cyclohexane 2795.07
    DMSO 1092.98
    n-butyl acetate 3121.52
    n-octanol 1119.37
    chloroform 3971.03
    n-propyl acetate 1372.43
    acetic acid 324.77
    dichloromethane 2560.23
    cyclohexanone 6285.05
    propylene glycol 106.1
    isopropyl acetate 2049.32
    DMAc 2771.08
    2-ethoxyethanol 462.66
    isopentanol 820.46
    n-heptane 1551.64
    ethyl formate 675.64
    1,2-dichloroethane 2077.9
    n-hexanol 1287.67
    2-methoxyethanol 661.17
    isobutyl acetate 1412.25
    tetrachloromethane 1079.86
    n-pentyl acetate 2073.84
    transcutol 2153.5
    n-heptanol 795.0
    ethylbenzene 1650.94
    MIBK 1947.1
    2-propoxyethanol 1318.76
    tert-butanol 951.93
    MTBE 2667.95
    2-butoxyethanol 903.91
    propionic acid 525.49
    o-xylene 2257.97
    formic acid 32.36
    diethyl ether 1928.46
    m-xylene 2429.8
    p-xylene 2341.04
    chlorobenzene 2560.13
    dimethyl carbonate 754.62
    n-octane 638.34
    formamide 71.61
    cyclopentanone 5490.63
    2-pentanone 2389.14
    anisole 1849.19
    cyclopentyl methyl ether 5373.64
    gamma-butyrolactone 3875.6
    1-methoxy-2-propanol 900.11
    pyridine 2535.6
    3-pentanone 2394.29
    furfural 2366.79
    n-dodecane 368.08
    diethylene glycol 392.53
    diisopropyl ether 1548.21
    tert-amyl alcohol 1214.39
    acetylacetone 2502.36
    n-hexadecane 456.81
    acetophenone 1774.03
    methyl propionate 1725.87
    isopentyl acetate 3270.84
    trichloroethylene 4126.45
    n-nonanol 1045.07
    cyclohexanol 2087.58
    benzyl alcohol 815.23
    2-ethylhexanol 1617.03
    isooctanol 835.2
    dipropyl ether 2892.91
    1,2-dichlorobenzene 2358.82
    ethyl lactate 520.01
    propylene carbonate 2624.55
    n-methylformamide 473.7
    2-pentanol 791.57
    n-pentane 788.24
    1-propoxy-2-propanol 1763.86
    1-methoxy-2-propyl acetate 2827.71
    2-(2-methoxypropoxy) propanol 1100.86
    mesitylene 1888.86
    ε-caprolactone 4357.31
    p-cymene 1585.04
    epichlorohydrin 3370.68
    1,1,1-trichloroethane 3694.84
    2-aminoethanol 98.24
    morpholine-4-carbaldehyde 2832.91
    sulfolane 4771.89
    2,2,4-trimethylpentane 615.93
    2-methyltetrahydrofuran 5416.66
    n-hexyl acetate 2969.8
    isooctane 528.66
    2-(2-butoxyethoxy)ethanol 1219.83
    sec-butyl acetate 1545.44
    tert-butyl acetate 2879.22
    decalin 1229.12
    glycerin 132.34
    diglyme 2416.66
    acrylic acid 374.72
    isopropyl myristate 1442.19
    n-butyric acid 1038.08
    acetyl acetate 1433.37
    di(2-ethylhexyl) phthalate 830.97
    ethyl propionate 1479.25
    nitromethane 872.34
    1,2-diethoxyethane 2084.0
    benzonitrile 1494.19
    trioctyl phosphate 769.2
    1-bromopropane 2157.0
    gamma-valerolactone 4694.36
    n-decanol 779.97
    triethyl phosphate 1122.71
    4-methyl-2-pentanol 691.64
    propionitrile 791.98
    vinylene carbonate 1806.98
    1,1,2-trichlorotrifluoroethane 1748.85
    DMS 1773.22
    cumene 1144.28
    2-octanol 848.17
    2-hexanone 1721.98
    octyl acetate 1568.86
    limonene 2885.32
    1,2-dimethoxyethane 1770.89
    ethyl orthosilicate 1131.09
    tributyl phosphate 958.69
    diacetone alcohol 1753.05
    N,N-dimethylaniline 1587.14
    acrylonitrile 720.38
    aniline 1456.82
    1,3-propanediol 214.89
    bromobenzene 3399.04
    dibromomethane 2193.98
    1,1,2,2-tetrachloroethane 4424.99
    2-methyl-cyclohexyl acetate 2211.52
    tetrabutyl urea 1332.32
    diisobutyl methanol 1183.96
    2-phenylethanol 1288.93
    styrene 1805.71
    dioctyl adipate 1463.87
    dimethyl sulfate 1243.76
    ethyl butyrate 2221.22
    methyl lactate 592.08
    butyl lactate 1214.44
    diethyl carbonate 1312.72
    propanediol butyl ether 794.82
    triethyl orthoformate 1912.77
    p-tert-butyltoluene 1757.73
    methyl 4-tert-butylbenzoate 1849.47
    morpholine 2685.62
    tert-butylamine 887.52
    n-dodecanol 631.44
    dimethoxymethane 1590.32
    ethylene carbonate 1793.17
    cyrene 1293.04
    2-ethoxyethyl acetate 1886.83
    2-ethylhexyl acetate 3358.57
    1,2,4-trichlorobenzene 2739.11
    4-methylpyridine 3452.53
    dibutyl ether 2532.06
    2,6-dimethyl-4-heptanol 1183.96
    DEF 2534.94
    dimethyl isosorbide 2687.08
    tetrachloroethylene 2362.71
    eugenol 1128.82
    triacetin 2095.49
    span 80 1300.17
    1,4-butanediol 111.65
    1,1-dichloroethane 2493.91
    2-methyl-1-pentanol 646.66
    methyl formate 468.6
    2-methyl-1-butanol 828.23
    n-decane 720.2
    butyronitrile 1013.5
    3,7-dimethyl-1-octanol 1348.65
    1-chlorooctane 1751.08
    1-chlorotetradecane 710.91
    n-nonane 798.61
    undecane 493.63
    tert-butylcyclohexane 1084.48
    cyclooctane 1567.39
    cyclopentanol 1672.84
    tetrahydropyran 4952.95
    tert-amyl methyl ether 2724.45
    2,5,8-trioxanonane 1565.62
    1-hexene 1594.0
    2-isopropoxyethanol 552.76
    2,2,2-trifluoroethanol 164.85
    methyl butyrate 1802.41

    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