4,4'-Thiobis-2-butanone

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  • Identifiers

    CAS number
    40790-04-3

    Molecular formula
    C8H14O2S

    SMILES
    CC(=O)CCSCCC(=O)C

  • Odor profile

    Fragrance
    Sulfurous 68.47%
    Green 59.65%
    Meaty 59.53%
    Vegetable 48.07%
    Onion 47.0%
    Sweet 41.62%
    Fresh 41.62%
    Metallic 39.54%
    Tropical 38.87%
    Potato 38.78%

     

    Flavor
    Sulfurous 52.29%
    Sweet 50.45%
    Vegetable 46.82%
    Earthy 42.02%
    Potato 41.56%
    Sulfury 40.95%
    Onion 39.51%
    Garlic 36.68%
    Fruity 35.92%
    Meaty 35.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    7.66 (neutral)

    Molecular weight
    174.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 95.00 °C. @ 0.10 mm Hg

    Flash point

    • 111.46 ˚C est.

  • Synonyms

    • 4,4'-Thiobis-2-butanone
    • 40790-04-3
    • 4,4'-Thiobis(2-butanone)
    • 4,4'-Thiodi(2-butanone)
    • 5-Thianona-2,8-dione
    • 4-(3-oxobutylsulfanyl)butan-2-one
    • 2-Butanone, 4,4'-thiobis-
    • Di(butan-3-one-1-yl) sulfide
    • 2-Butanone, 4,4'-thiodi-
    • FEMA No. 3335
    • YYI4W02CLD
    • di-(butan-3-one-1-yl) sulfide
    • NSC 42865
    • NSC-42865
    • 2-Butanone, 4,4-thiobis-
    • DTXSID8068254
    • 4-(3-oxobutylthio)-2-butanone
    • 4.4'-THIOBIS-2-BUTANONE
    • 4-[(3-oxobutyl)sulfanyl]butan-2-one
    • DI(BUTAN-3-ONE-1-YL) SULFIDE [FHFI]
    • 4,4'-Thiobis[2-butanone]
    • 4-((3-oxobutyl)sulfanyl)butan-2-one
    • UNII-YYI4W02CLD
    • NSC42865
    • Bis(3-oxobutyl) sulfide
    • 2-Butanone,4'-thiobis-
    • 4,4'-Thiodi-2-Butanone
    • SCHEMBL3504701
    • DTXCID4039815
    • 4,4'-sulphanediyldibutan-2-one
    • FEMA 3335
    • CHEBI:169692
    • CIBUHUTVSRPCRO-UHFFFAOYSA-N
    • 4-(3-oxobutylsulanyl)butan-2-one
    • AKOS015897458
    • NS00120691
    • Q27294791

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 362.04
    methanol 545.95
    isopropanol 307.32
    water 6.34
    ethyl acetate 287.2
    n-propanol 234.0
    acetone 663.7
    n-butanol 185.2
    acetonitrile 400.99
    DMF 881.97
    toluene 147.16
    isobutanol 171.65
    1,4-dioxane 568.7
    methyl acetate 348.38
    THF 724.74
    2-butanone 353.56
    n-pentanol 125.99
    sec-butanol 205.1
    n-hexane 33.28
    ethylene glycol 139.51
    NMP 696.07
    cyclohexane 60.23
    DMSO 711.13
    n-butyl acetate 144.73
    n-octanol 130.13
    chloroform 979.99
    n-propyl acetate 165.9
    acetic acid 453.92
    dichloromethane 689.92
    cyclohexanone 589.43
    propylene glycol 207.63
    isopropyl acetate 159.08
    DMAc 728.4
    2-ethoxyethanol 263.73
    isopentanol 139.3
    n-heptane 29.49
    ethyl formate 221.48
    1,2-dichloroethane 331.16
    n-hexanol 134.72
    2-methoxyethanol 561.17
    isobutyl acetate 114.9
    tetrachloromethane 119.67
    n-pentyl acetate 149.88
    transcutol 762.55
    n-heptanol 82.28
    ethylbenzene 88.09
    MIBK 142.83
    2-propoxyethanol 280.11
    tert-butanol 324.66
    MTBE 183.38
    2-butoxyethanol 172.48
    propionic acid 329.19
    o-xylene 117.5
    formic acid 190.96
    diethyl ether 184.83
    m-xylene 114.55
    p-xylene 133.68
    chlorobenzene 207.15
    dimethyl carbonate 114.61
    n-octane 16.63
    formamide 234.41
    cyclopentanone 669.43
    2-pentanone 255.02
    anisole 198.88
    cyclopentyl methyl ether 284.12
    gamma-butyrolactone 712.56
    1-methoxy-2-propanol 416.35
    pyridine 395.58
    3-pentanone 209.07
    furfural 632.02
    n-dodecane 17.59
    diethylene glycol 274.88
    diisopropyl ether 55.26
    tert-amyl alcohol 208.53
    acetylacetone 390.32
    n-hexadecane 19.73
    acetophenone 211.73
    methyl propionate 244.94
    isopentyl acetate 132.81
    trichloroethylene 721.0
    n-nonanol 112.32
    cyclohexanol 260.53
    benzyl alcohol 177.36
    2-ethylhexanol 88.9
    isooctanol 69.39
    dipropyl ether 118.43
    1,2-dichlorobenzene 198.2
    ethyl lactate 114.35
    propylene carbonate 382.48
    n-methylformamide 363.85
    2-pentanol 128.61
    n-pentane 23.61
    1-propoxy-2-propanol 215.74
    1-methoxy-2-propyl acetate 192.14
    2-(2-methoxypropoxy) propanol 208.83
    mesitylene 75.38
    ε-caprolactone 451.98
    p-cymene 63.05
    epichlorohydrin 541.08
    1,1,1-trichloroethane 393.78
    2-aminoethanol 216.6
    morpholine-4-carbaldehyde 709.84
    sulfolane 773.21
    2,2,4-trimethylpentane 13.97
    2-methyltetrahydrofuran 414.0
    n-hexyl acetate 231.24
    isooctane 10.87
    2-(2-butoxyethoxy)ethanol 267.0
    sec-butyl acetate 108.9
    tert-butyl acetate 179.3
    decalin 32.76
    glycerin 279.07
    diglyme 474.74
    acrylic acid 299.32
    isopropyl myristate 94.28
    n-butyric acid 336.19
    acetyl acetate 226.81
    di(2-ethylhexyl) phthalate 92.6
    ethyl propionate 154.45
    nitromethane 746.53
    1,2-diethoxyethane 230.21
    benzonitrile 268.6
    trioctyl phosphate 71.5
    1-bromopropane 190.84
    gamma-valerolactone 857.26
    n-decanol 82.29
    triethyl phosphate 83.78
    4-methyl-2-pentanol 71.46
    propionitrile 259.91
    vinylene carbonate 364.85
    1,1,2-trichlorotrifluoroethane 492.63
    DMS 203.97
    cumene 64.1
    2-octanol 76.64
    2-hexanone 180.9
    octyl acetate 115.52
    limonene 93.35
    1,2-dimethoxyethane 461.31
    ethyl orthosilicate 81.17
    tributyl phosphate 88.4
    diacetone alcohol 256.16
    N,N-dimethylaniline 145.84
    acrylonitrile 332.62
    aniline 190.33
    1,3-propanediol 269.08
    bromobenzene 205.2
    dibromomethane 463.96
    1,1,2,2-tetrachloroethane 622.35
    2-methyl-cyclohexyl acetate 127.06
    tetrabutyl urea 125.87
    diisobutyl methanol 65.59
    2-phenylethanol 150.84
    styrene 111.13
    dioctyl adipate 139.5
    dimethyl sulfate 208.45
    ethyl butyrate 125.5
    methyl lactate 179.58
    butyl lactate 148.06
    diethyl carbonate 94.42
    propanediol butyl ether 238.5
    triethyl orthoformate 105.97
    p-tert-butyltoluene 64.52
    methyl 4-tert-butylbenzoate 188.71
    morpholine 574.9
    tert-butylamine 170.53
    n-dodecanol 64.88
    dimethoxymethane 323.84
    ethylene carbonate 290.78
    cyrene 225.76
    2-ethoxyethyl acetate 203.7
    2-ethylhexyl acetate 108.07
    1,2,4-trichlorobenzene 257.89
    4-methylpyridine 415.47
    dibutyl ether 151.74
    2,6-dimethyl-4-heptanol 65.59
    DEF 299.83
    dimethyl isosorbide 333.48
    tetrachloroethylene 379.84
    eugenol 185.32
    triacetin 264.66
    span 80 211.38
    1,4-butanediol 106.35
    1,1-dichloroethane 421.03
    2-methyl-1-pentanol 97.69
    methyl formate 298.42
    2-methyl-1-butanol 135.09
    n-decane 28.68
    butyronitrile 237.28
    3,7-dimethyl-1-octanol 113.54
    1-chlorooctane 92.64
    1-chlorotetradecane 41.46
    n-nonane 28.43
    undecane 21.72
    tert-butylcyclohexane 28.67
    cyclooctane 20.59
    cyclopentanol 302.83
    tetrahydropyran 428.25
    tert-amyl methyl ether 142.57
    2,5,8-trioxanonane 353.73
    1-hexene 92.39
    2-isopropoxyethanol 180.81
    2,2,2-trifluoroethanol 189.02
    methyl butyrate 212.58

    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