3-Sulfanylhexane-2,5-dione

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  • Identifiers

    CAS number
    53670-54-5

    Molecular formula
    C6H10O2S

    SMILES
    CC(=O)CC(C(=O)C)S

    Safety labels

  • Odor profile

    Fragrance
    Meaty 70.46%
    Sulfurous 65.74%
    Roasted 54.38%
    Onion 49.68%
    Grapefruit 44.24%
    Savory 43.9%
    Fruity 41.08%
    Black currant 38.72%
    Burnt 38.64%
    Green 38.09%

     

    Flavor
    Roasted 29.95%
    Sulfurous 28.55%
    Cooked 27.85%
    Onion 26.45%
    Sulfury 25.88%
    Milky 25.58%
    Burnt 25.06%
    Odorless 24.82%
    Nutty 24.48%
    Meaty 23.38%

     

    Odor impact est.
    High

  • Properties

    pKa est.
    8.18 (weak base)

    Molecular weight
    146.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    230°C

    Flash point

    • 82.15 ˚C est.

  • Synonyms

    • 3-Sulfanylhexane-2,5-dione
    • 3-Mercapto-2,5-hexanedione
    • 53670-54-5
    • SCHEMBL11853324
    • DTXSID40614847
    • DB-228680
    • 53670-54-5

  • Applications

    3-Sulfanylhexane-2,5-dione (CAS 53670-54-5) is an organic synthesis intermediate and precursor to sulfur-containing ligands. It is commonly evaluated as a chelating agent and as a source of thiol functionality for metal complex formation in catalysis and materials development. In the polymer and coatings industries, it can serve as a functional building block or a crosslinking/ligand-derived additive to improve binding and processing properties. It is also used as an intermediate in pharmaceutical synthesis and in the preparation of sulfhydryl-containing compounds. In research settings, it is studied as a scaffold for coordination chemistry and advanced materials development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 587.26
    methanol 1052.29
    isopropanol 460.2
    water 174.49
    ethyl acetate 175.0
    n-propanol 389.21
    acetone 490.89
    n-butanol 286.35
    acetonitrile 334.46
    DMF 1076.37
    toluene 46.74
    isobutanol 257.52
    1,4-dioxane 376.42
    methyl acetate 301.32
    THF 371.84
    2-butanone 307.43
    n-pentanol 166.69
    sec-butanol 306.69
    n-hexane 11.98
    ethylene glycol 405.15
    NMP 493.61
    cyclohexane 7.17
    DMSO 610.5
    n-butyl acetate 63.25
    n-octanol 92.18
    chloroform 303.57
    n-propyl acetate 73.84
    acetic acid 298.32
    dichloromethane 258.74
    cyclohexanone 224.0
    propylene glycol 368.68
    isopropyl acetate 89.72
    DMAc 852.6
    2-ethoxyethanol 423.31
    isopentanol 183.78
    n-heptane 7.29
    ethyl formate 223.84
    1,2-dichloroethane 151.33
    n-hexanol 140.57
    2-methoxyethanol 937.76
    isobutyl acetate 48.36
    tetrachloromethane 54.35
    n-pentyl acetate 57.69
    transcutol 436.19
    n-heptanol 71.52
    ethylbenzene 37.47
    MIBK 107.02
    2-propoxyethanol 330.76
    tert-butanol 363.65
    MTBE 163.35
    2-butoxyethanol 159.59
    propionic acid 252.22
    o-xylene 49.55
    formic acid 364.83
    diethyl ether 153.5
    m-xylene 45.65
    p-xylene 48.94
    chlorobenzene 66.36
    dimethyl carbonate 92.26
    n-octane 5.26
    formamide 355.45
    cyclopentanone 289.24
    2-pentanone 191.06
    anisole 123.93
    cyclopentyl methyl ether 137.47
    gamma-butyrolactone 314.0
    1-methoxy-2-propanol 527.95
    pyridine 155.29
    3-pentanone 134.59
    furfural 355.39
    n-dodecane 6.08
    diethylene glycol 403.63
    diisopropyl ether 33.07
    tert-amyl alcohol 241.82
    acetylacetone 221.22
    n-hexadecane 6.59
    acetophenone 118.51
    methyl propionate 178.01
    isopentyl acetate 61.96
    trichloroethylene 256.63
    n-nonanol 73.78
    cyclohexanol 152.53
    benzyl alcohol 134.43
    2-ethylhexanol 59.5
    isooctanol 52.52
    dipropyl ether 47.7
    1,2-dichlorobenzene 73.13
    ethyl lactate 84.97
    propylene carbonate 145.5
    n-methylformamide 526.66
    2-pentanol 156.59
    n-pentane 11.37
    1-propoxy-2-propanol 161.92
    1-methoxy-2-propyl acetate 105.85
    2-(2-methoxypropoxy) propanol 141.75
    mesitylene 29.18
    ε-caprolactone 187.72
    p-cymene 25.49
    epichlorohydrin 316.2
    1,1,1-trichloroethane 141.57
    2-aminoethanol 458.02
    morpholine-4-carbaldehyde 553.76
    sulfolane 328.36
    2,2,4-trimethylpentane 7.6
    2-methyltetrahydrofuran 230.01
    n-hexyl acetate 100.54
    isooctane 5.46
    2-(2-butoxyethoxy)ethanol 186.3
    sec-butyl acetate 53.13
    tert-butyl acetate 94.79
    decalin 8.51
    glycerin 489.02
    diglyme 302.75
    acrylic acid 235.87
    isopropyl myristate 39.97
    n-butyric acid 196.97
    acetyl acetate 105.54
    di(2-ethylhexyl) phthalate 48.67
    ethyl propionate 80.74
    nitromethane 558.18
    1,2-diethoxyethane 103.99
    benzonitrile 114.63
    trioctyl phosphate 37.36
    1-bromopropane 92.48
    gamma-valerolactone 430.87
    n-decanol 54.16
    triethyl phosphate 44.19
    4-methyl-2-pentanol 79.76
    propionitrile 186.24
    vinylene carbonate 152.88
    1,1,2-trichlorotrifluoroethane 309.6
    DMS 95.27
    cumene 31.6
    2-octanol 54.77
    2-hexanone 104.31
    octyl acetate 53.26
    limonene 34.1
    1,2-dimethoxyethane 459.82
    ethyl orthosilicate 42.5
    tributyl phosphate 40.7
    diacetone alcohol 176.91
    N,N-dimethylaniline 98.28
    acrylonitrile 246.59
    aniline 108.63
    1,3-propanediol 499.9
    bromobenzene 51.79
    dibromomethane 159.98
    1,1,2,2-tetrachloroethane 225.86
    2-methyl-cyclohexyl acetate 52.73
    tetrabutyl urea 62.68
    diisobutyl methanol 37.21
    2-phenylethanol 101.49
    styrene 42.54
    dioctyl adipate 57.88
    dimethyl sulfate 190.91
    ethyl butyrate 52.01
    methyl lactate 173.66
    butyl lactate 70.64
    diethyl carbonate 42.43
    propanediol butyl ether 187.08
    triethyl orthoformate 44.06
    p-tert-butyltoluene 26.73
    methyl 4-tert-butylbenzoate 98.95
    morpholine 405.75
    tert-butylamine 168.04
    n-dodecanol 40.74
    dimethoxymethane 379.76
    ethylene carbonate 117.17
    cyrene 142.29
    2-ethoxyethyl acetate 94.94
    2-ethylhexyl acetate 46.89
    1,2,4-trichlorobenzene 99.61
    4-methylpyridine 193.5
    dibutyl ether 54.56
    2,6-dimethyl-4-heptanol 37.21
    DEF 237.7
    dimethyl isosorbide 171.41
    tetrachloroethylene 150.1
    eugenol 121.31
    triacetin 106.6
    span 80 102.78
    1,4-butanediol 209.01
    1,1-dichloroethane 185.08
    2-methyl-1-pentanol 118.69
    methyl formate 412.6
    2-methyl-1-butanol 189.17
    n-decane 9.84
    butyronitrile 171.98
    3,7-dimethyl-1-octanol 72.99
    1-chlorooctane 40.26
    1-chlorotetradecane 16.65
    n-nonane 9.51
    undecane 7.47
    tert-butylcyclohexane 10.14
    cyclooctane 3.61
    cyclopentanol 213.47
    tetrahydropyran 189.25
    tert-amyl methyl ether 114.51
    2,5,8-trioxanonane 219.79
    1-hexene 45.29
    2-isopropoxyethanol 207.27
    2,2,2-trifluoroethanol 186.09
    methyl butyrate 117.99

    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