Butane, 1,1'-thiobis[3-methyl-

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  • Identifiers

    CAS number
    544-02-5

    Molecular formula
    C10H22S

    SMILES
    CC(C)CCSCCC(C)C

  • Odor profile

    Fragrance
    Sulfurous 80.76%
    Green 73.14%
    Vegetable 67.97%
    Meaty 63.07%
    Alliaceous 56.99%
    Onion 56.76%
    Savory 53.03%
    Tropical 46.08%
    Garlic 43.39%
    Roasted 40.38%

     

    Flavor
    Sulfurous 34.66%
    Onion 26.9%
    Green 25.48%
    Glue 24.03%
    Sulfury 23.42%
    Bloody 23.35%
    Skunky 23.29%
    Violet-leaf 22.99%
    Yeasty 22.68%
    Meaty 22.2%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.58 (neutral)

    Molecular weight
    174.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    212°C

    Flash point

    • 76.82 ˚C est.

  • Synonyms

    • Diisopentyl sulfide
    • 544-02-5
    • Isoamyl sulfide
    • DIISOAMYL SULFIDE
    • Butane, 1,1'-thiobis[3-methyl-
    • Isopentyl sulfide
    • 3-methyl-1-(3-methylbutylsulfanyl)butane
    • 1-(Isopentylsulfanyl)-3-methylbutane
    • Butane, 1,1'-thiobis(3-methyl-
    • AI3-18864
    • DTXSID6060264
    • 3-methyl-1-(3-methylbutylthio)butane
    • Diisoamylsulfid
    • 3-methyl-1-[(3-methylbutyl)sulfanyl]butane
    • Diisopentyl sulphide
    • Di(3-methylbutyl) sulfide
    • 2,8-Dimethyl-5-thianonane
    • U52GC8XA4C
    • SCHEMBL1114588
    • 1,1'-Thiobis[3-methylbutane]
    • DTXCID2041703
    • STL453664
    • AKOS015897537
    • DB-254476

  • Applications

    Butane, 1,1'-thiobis[3-methyl- (CAS 544-02-5) is viewed as an organic synthesis intermediate and may function as a crosslinker or linking moiety in polymer networks, supporting enhanced stiffness, strength and stability in plastics, elastomers, and adhesive systems. In coatings and inks formulations it can act as a component contributing to crosslinking and processability; it is also regarded as a building block for sulfur-containing specialty chemicals used in various industrial applications; and it may be employed as a processing or formulation aid in industrial manufacturing to optimize formulation properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 547.79
    methanol 200.9
    isopropanol 819.07
    water 0.02
    ethyl acetate 1577.16
    n-propanol 756.88
    acetone 1871.25
    n-butanol 1123.85
    acetonitrile 508.38
    DMF 892.94
    toluene 1785.11
    isobutanol 894.34
    1,4-dioxane 2597.69
    methyl acetate 1060.31
    THF 5969.2
    2-butanone 1806.04
    n-pentanol 797.84
    sec-butanol 1058.88
    n-hexane 2458.75
    ethylene glycol 44.16
    NMP 1522.1
    cyclohexane 4197.99
    DMSO 1072.81
    n-butyl acetate 3498.27
    n-octanol 1243.61
    chloroform 3210.55
    n-propyl acetate 1269.5
    acetic acid 402.87
    dichloromethane 2276.57
    cyclohexanone 4030.33
    propylene glycol 174.42
    isopropyl acetate 1491.03
    DMAc 930.9
    2-ethoxyethanol 576.02
    isopentanol 1276.6
    n-heptane 4764.89
    ethyl formate 602.99
    1,2-dichloroethane 1844.69
    n-hexanol 2442.28
    2-methoxyethanol 744.74
    isobutyl acetate 1152.17
    tetrachloromethane 1050.21
    n-pentyl acetate 1534.46
    transcutol 2553.31
    n-heptanol 1182.0
    ethylbenzene 1008.97
    MIBK 1568.19
    2-propoxyethanol 1684.46
    tert-butanol 1625.33
    MTBE 2724.13
    2-butoxyethanol 1017.23
    propionic acid 505.01
    o-xylene 1145.29
    formic acid 28.23
    diethyl ether 2330.82
    m-xylene 1306.25
    p-xylene 1322.48
    chlorobenzene 1546.36
    dimethyl carbonate 299.15
    n-octane 1231.25
    formamide 53.09
    cyclopentanone 3663.25
    2-pentanone 2025.76
    anisole 1063.8
    cyclopentyl methyl ether 4198.07
    gamma-butyrolactone 2418.31
    1-methoxy-2-propanol 939.42
    pyridine 1812.17
    3-pentanone 1635.68
    furfural 1374.55
    n-dodecane 539.54
    diethylene glycol 485.37
    diisopropyl ether 1675.26
    tert-amyl alcohol 1558.09
    acetylacetone 1615.45
    n-hexadecane 648.62
    acetophenone 915.4
    methyl propionate 1022.44
    isopentyl acetate 3086.91
    trichloroethylene 2740.14
    n-nonanol 1170.2
    cyclohexanol 2184.02
    benzyl alcohol 598.43
    2-ethylhexanol 2644.58
    isooctanol 1082.13
    dipropyl ether 4915.16
    1,2-dichlorobenzene 1270.47
    ethyl lactate 412.53
    propylene carbonate 1554.52
    n-methylformamide 277.02
    2-pentanol 1258.19
    n-pentane 1620.8
    1-propoxy-2-propanol 2431.57
    1-methoxy-2-propyl acetate 2025.74
    2-(2-methoxypropoxy) propanol 816.22
    mesitylene 1060.63
    ε-caprolactone 2596.09
    p-cymene 1370.04
    epichlorohydrin 2477.6
    1,1,1-trichloroethane 3017.92
    2-aminoethanol 146.33
    morpholine-4-carbaldehyde 1301.81
    sulfolane 2849.39
    2,2,4-trimethylpentane 799.65
    2-methyltetrahydrofuran 5056.27
    n-hexyl acetate 2065.01
    isooctane 738.45
    2-(2-butoxyethoxy)ethanol 1183.67
    sec-butyl acetate 1157.8
    tert-butyl acetate 2052.19
    decalin 1326.05
    glycerin 172.52
    diglyme 2238.29
    acrylic acid 305.42
    isopropyl myristate 1162.87
    n-butyric acid 1220.48
    acetyl acetate 894.12
    di(2-ethylhexyl) phthalate 517.48
    ethyl propionate 1122.52
    nitromethane 606.7
    1,2-diethoxyethane 2477.27
    benzonitrile 1026.65
    trioctyl phosphate 572.9
    1-bromopropane 2522.99
    gamma-valerolactone 2844.07
    n-decanol 889.61
    triethyl phosphate 832.05
    4-methyl-2-pentanol 911.9
    propionitrile 820.93
    vinylene carbonate 908.52
    1,1,2-trichlorotrifluoroethane 1140.24
    DMS 800.59
    cumene 744.22
    2-octanol 981.94
    2-hexanone 1709.94
    octyl acetate 1205.65
    limonene 2945.79
    1,2-dimethoxyethane 1692.33
    ethyl orthosilicate 951.28
    tributyl phosphate 696.28
    diacetone alcohol 1391.53
    N,N-dimethylaniline 811.37
    acrylonitrile 570.96
    aniline 1049.22
    1,3-propanediol 324.66
    bromobenzene 1968.9
    dibromomethane 2317.47
    1,1,2,2-tetrachloroethane 2881.51
    2-methyl-cyclohexyl acetate 1855.96
    tetrabutyl urea 911.34
    diisobutyl methanol 1808.45
    2-phenylethanol 988.02
    styrene 1123.49
    dioctyl adipate 1135.86
    dimethyl sulfate 445.17
    ethyl butyrate 2424.42
    methyl lactate 357.6
    butyl lactate 957.37
    diethyl carbonate 1172.28
    propanediol butyl ether 779.37
    triethyl orthoformate 1877.18
    p-tert-butyltoluene 1437.59
    methyl 4-tert-butylbenzoate 959.95
    morpholine 2620.99
    tert-butylamine 1624.9
    n-dodecanol 718.12
    dimethoxymethane 968.43
    ethylene carbonate 1000.49
    cyrene 674.19
    2-ethoxyethyl acetate 1261.78
    2-ethylhexyl acetate 2843.49
    1,2,4-trichlorobenzene 1439.04
    4-methylpyridine 1994.91
    dibutyl ether 3514.63
    2,6-dimethyl-4-heptanol 1808.45
    DEF 1460.69
    dimethyl isosorbide 1719.54
    tetrachloroethylene 1747.51
    eugenol 668.07
    triacetin 1212.88
    span 80 1084.42
    1,4-butanediol 156.5
    1,1-dichloroethane 2410.24
    2-methyl-1-pentanol 880.06
    methyl formate 263.95
    2-methyl-1-butanol 1101.57
    n-decane 1116.95
    butyronitrile 1300.42
    3,7-dimethyl-1-octanol 1477.98
    1-chlorooctane 1962.99
    1-chlorotetradecane 740.65
    n-nonane 1345.59
    undecane 742.06
    tert-butylcyclohexane 1196.83
    cyclooctane 2046.39
    cyclopentanol 1887.57
    tetrahydropyran 5115.72
    tert-amyl methyl ether 2186.23
    2,5,8-trioxanonane 1239.22
    1-hexene 2751.53
    2-isopropoxyethanol 655.9
    2,2,2-trifluoroethanol 116.15
    methyl butyrate 1445.81

    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