Isobutyl Sulfide

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  • Identifiers

    CAS number
    592-65-4

    Molecular formula
    C8H18S

    SMILES
    CC(C)CSCC(C)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Sulfurous 83.13%
    Green 78.73%
    Vegetable 71.44%
    Meaty 62.78%
    Alliaceous 62.72%
    Onion 55.14%
    Savory 50.76%
    Garlic 45.43%
    Tropical 39.5%
    Roasted 35.09%

     

    Flavor
    Sulfurous 46.89%
    Onion 37.1%
    Meaty 31.02%
    Green 28.99%
    Sulfury 26.4%
    Alliaceous 26.34%
    Garlic 24.96%
    Bloody 24.03%
    Glue 23.95%
    Burnt 22.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.85 (neutral)

    Molecular weight
    146.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    169°C

    Flash point

    • 48.64 ˚C est.

  • Synonyms

    • Isobutyl sulfide
    • Diisobutyl sulfide
    • 592-65-4
    • Isobutylsulfhydrate
    • Diisobutyl sulfide hydrate
    • Propane, 1,1'-thiobis[2-methyl-
    • Di(2-methylpropyl)sulfide hydrate
    • (iso-C4H9)2S
    • NSC 8461
    • Diisobutyl sulphide
    • BRN 1733069
    • Sulfide, diisobutyl-
    • UNII-7818B7Q97C
    • AI3-18789
    • NSC-8461
    • Propane, 1,1'-thiobis(2-methyl-
    • SULFIDE, DIISOBUTYL-, HYDRATE
    • 7818B7Q97C
    • Di(2-methylpropyl) sulfide
    • 2,6-dimethyl-4-thiaheptane
    • ISOBUTYL SULFIDE [MI]
    • Propane, 1,1'-thiobis(2-methyl-, hydrate
    • DTXSID7060465
    • 1,1'-Thiobis(2-methyl-propane)
    • 4-01-00-01607 (Beilstein Handbook Reference)
    • 1,1'-THIOBIS(2-METHYLPROPANE)
    • 1,1'-Thiobis[2-methylpropane]
    • Isobutyl sulfide (8CI)
    • RefChem:149104
    • DTXCID1042572
    • Propane, 1,1'-thiobis(2-methyl-, hydrate (9CI)
    • 680-200-8
    • CMWSRWTXVQLHNX-UHFFFAOYSA-N
    • InChI=1/C8H18S/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H
    • 2-methyl-1-(2-methylpropylsulfanyl)propane
    • Isobutylsulfide
    • diisobutylsulfane
    • 2-methyl-1-(2-methylpropylthio)propane
    • 2-methyl-1-[(2-methylpropyl)sulfanyl]propane
    • MFCD00039852
    • Sulfide, hydrate
    • SCHEMBL575785
    • orb3023318
    • Propane,1'-thiobis[2-methyl-
    • SCHEMBL8744833
    • SCHEMBL8744874
    • SCHEMBL8744884
    • SCHEMBL11525150
    • NSC8461
    • 1-isobutylsulfanyl-2-methyl-propane
    • EBC-06156
    • SBB061180
    • STL453663
    • AKOS006227956
    • WLN: 1Y1&1S1Y1&1 &QH
    • 1-(Isobutylsulfanyl)-2-methylpropane #
    • BS-23523
    • DB-053353
    • CS-0453985
    • I0098
    • ST51047231
    • D91079
    • EN300-7289710
    • A832233
    • F774834
    • Q27266623
    • 592-65-4

  • Applications

    Isobutyl sulfide (CAS 592-65-4) is a thioether used primarily as an intermediate in the synthesis of organosulfur compounds and thioether derivatives for chemical manufacturing. In industry, it may be used as a feedstock for sulfur-containing products and may function as a fragrance component or odorant in perfumery formulations. It may also be employed as a solvent or reaction medium for certain nonpolar syntheses. Additionally, it can be explored as a starting material in research and development efforts related to polymers and materials, providing a sulfur-containing building block for future derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 211.64
    methanol 105.17
    isopropanol 243.07
    water 0.02
    ethyl acetate 415.01
    n-propanol 249.88
    acetone 514.94
    n-butanol 346.2
    acetonitrile 169.38
    DMF 289.56
    toluene 544.54
    isobutanol 245.22
    1,4-dioxane 941.95
    methyl acetate 291.55
    THF 2304.96
    2-butanone 489.4
    n-pentanol 238.26
    sec-butanol 306.54
    n-hexane 598.42
    ethylene glycol 16.26
    NMP 663.22
    cyclohexane 1363.87
    DMSO 352.31
    n-butyl acetate 1075.36
    n-octanol 391.22
    chloroform 1049.6
    n-propyl acetate 366.57
    acetic acid 160.91
    dichloromethane 759.91
    cyclohexanone 1411.62
    propylene glycol 50.88
    isopropyl acetate 357.72
    DMAc 296.57
    2-ethoxyethanol 170.66
    isopentanol 333.96
    n-heptane 1598.12
    ethyl formate 203.48
    1,2-dichloroethane 520.48
    n-hexanol 821.95
    2-methoxyethanol 230.46
    isobutyl acetate 312.98
    tetrachloromethane 348.78
    n-pentyl acetate 485.73
    transcutol 716.11
    n-heptanol 372.85
    ethylbenzene 299.09
    MIBK 374.69
    2-propoxyethanol 560.74
    tert-butanol 426.51
    MTBE 580.49
    2-butoxyethanol 321.31
    propionic acid 165.24
    o-xylene 359.16
    formic acid 13.74
    diethyl ether 617.44
    m-xylene 381.74
    p-xylene 402.8
    chlorobenzene 515.9
    dimethyl carbonate 85.15
    n-octane 336.61
    formamide 24.13
    cyclopentanone 1291.72
    2-pentanone 544.38
    anisole 329.22
    cyclopentyl methyl ether 1264.67
    gamma-butyrolactone 914.08
    1-methoxy-2-propanol 253.57
    pyridine 711.38
    3-pentanone 418.88
    furfural 542.54
    n-dodecane 158.77
    diethylene glycol 170.29
    diisopropyl ether 349.29
    tert-amyl alcohol 402.92
    acetylacetone 449.16
    n-hexadecane 189.48
    acetophenone 307.0
    methyl propionate 272.41
    isopentyl acetate 922.94
    trichloroethylene 811.13
    n-nonanol 362.57
    cyclohexanol 704.01
    benzyl alcohol 192.27
    2-ethylhexanol 845.48
    isooctanol 322.58
    dipropyl ether 1490.7
    1,2-dichlorobenzene 428.35
    ethyl lactate 118.98
    propylene carbonate 553.56
    n-methylformamide 98.27
    2-pentanol 310.49
    n-pentane 463.34
    1-propoxy-2-propanol 711.51
    1-methoxy-2-propyl acetate 609.21
    2-(2-methoxypropoxy) propanol 301.8
    mesitylene 300.47
    ε-caprolactone 890.08
    p-cymene 507.18
    epichlorohydrin 731.28
    1,1,1-trichloroethane 769.33
    2-aminoethanol 50.83
    morpholine-4-carbaldehyde 499.69
    sulfolane 1045.97
    2,2,4-trimethylpentane 176.04
    2-methyltetrahydrofuran 1731.31
    n-hexyl acetate 637.06
    isooctane 170.29
    2-(2-butoxyethoxy)ethanol 394.21
    sec-butyl acetate 294.5
    tert-butyl acetate 480.33
    decalin 363.03
    glycerin 54.3
    diglyme 714.29
    acrylic acid 108.37
    isopropyl myristate 384.95
    n-butyric acid 372.67
    acetyl acetate 258.91
    di(2-ethylhexyl) phthalate 223.93
    ethyl propionate 295.95
    nitromethane 198.22
    1,2-diethoxyethane 676.66
    benzonitrile 354.54
    trioctyl phosphate 220.61
    1-bromopropane 718.75
    gamma-valerolactone 988.52
    n-decanol 267.42
    triethyl phosphate 310.33
    4-methyl-2-pentanol 216.45
    propionitrile 245.7
    vinylene carbonate 363.54
    1,1,2-trichlorotrifluoroethane 356.47
    DMS 251.13
    cumene 227.82
    2-octanol 309.59
    2-hexanone 462.96
    octyl acetate 408.62
    limonene 1057.22
    1,2-dimethoxyethane 533.31
    ethyl orthosilicate 337.57
    tributyl phosphate 273.15
    diacetone alcohol 367.77
    N,N-dimethylaniline 254.38
    acrylonitrile 186.5
    aniline 312.75
    1,3-propanediol 109.07
    bromobenzene 636.09
    dibromomethane 769.84
    1,1,2,2-tetrachloroethane 786.48
    2-methyl-cyclohexyl acetate 701.66
    tetrabutyl urea 361.12
    diisobutyl methanol 587.78
    2-phenylethanol 365.55
    styrene 337.13
    dioctyl adipate 420.6
    dimethyl sulfate 121.06
    ethyl butyrate 761.01
    methyl lactate 99.57
    butyl lactate 305.8
    diethyl carbonate 392.53
    propanediol butyl ether 239.51
    triethyl orthoformate 609.96
    p-tert-butyltoluene 520.21
    methyl 4-tert-butylbenzoate 344.07
    morpholine 954.1
    tert-butylamine 399.38
    n-dodecanol 218.41
    dimethoxymethane 287.1
    ethylene carbonate 362.42
    cyrene 276.46
    2-ethoxyethyl acetate 375.47
    2-ethylhexyl acetate 855.53
    1,2,4-trichlorobenzene 473.61
    4-methylpyridine 693.73
    dibutyl ether 962.81
    2,6-dimethyl-4-heptanol 587.78
    DEF 435.68
    dimethyl isosorbide 713.01
    tetrachloroethylene 514.04
    eugenol 260.06
    triacetin 372.04
    span 80 433.32
    1,4-butanediol 48.43
    1,1-dichloroethane 607.92
    2-methyl-1-pentanol 241.71
    methyl formate 91.5
    2-methyl-1-butanol 300.49
    n-decane 311.3
    butyronitrile 419.15
    3,7-dimethyl-1-octanol 437.93
    1-chlorooctane 552.02
    1-chlorotetradecane 224.49
    n-nonane 364.09
    undecane 210.53
    tert-butylcyclohexane 324.42
    cyclooctane 582.92
    cyclopentanol 649.0
    tetrahydropyran 1777.47
    tert-amyl methyl ether 502.08
    2,5,8-trioxanonane 467.27
    1-hexene 734.19
    2-isopropoxyethanol 177.42
    2,2,2-trifluoroethanol 41.34
    methyl butyrate 413.81

    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