Sodium 4-(methylthio)-2-oxobutanoate

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  • Identifiers

    CAS number
    51828-97-8

    Molecular formula
    C5H7NaO3S

    SMILES
    CSCCC(=O)C(=O)[O-].[Na+]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 60.19%
    Meaty 50.95%
    Sweet 46.43%
    Roasted 43.58%
    Savory 42.36%
    Cheesy 37.44%
    Vegetable 34.35%
    Fatty 34.26%
    Cooked 33.74%
    Onion 33.37%

     

    Flavor
    Cooked 31.83%
    Nutty 28.26%
    Odorless 26.34%
    Roasted 25.85%
    Cabbage 24.78%
    Burnt 22.52%
    Creamy 22.34%
    Taco 21.2%
    Matches 20.88%
    Broccoli 20.62%

     

    Odor impact est.
    High

  • Properties

    pKa est.
    3.77 (weak acid)

    Molecular weight
    170.16 g/mol

    Flash point

    • 81.54 ˚C est.

    Solubility expt.

    • soluble in water and white petrolatum

  • Synonyms

    • 51828-97-8
    • Sodium 4-(methylthio)-2-oxobutanoate
    • Fema No. 3881
    • Sodium 4-(methyl THIO)-2-oxobutanoate
    • 4-Methylsulfanyl-2-oxobutanoic acid sodium salt
    • UNII-2EZY36W75U
    • Sodium 4-methylsulfanyl-2-oxobutyrate
    • 2EZY36W75U
    • Butanoic acid, 4-(methylthio)-2-oxo-, sodium salt (1:1)
    • Butanoic acid, 4-(methylthio)-2-oxo-, monosodium salt
    • SODIUM 4-(METHYLTHIO)-2-OXOBUTYRATE
    • RefChem:183695
    • MTOB
    • MTOB (sodium)
    • 4-Methylthio-2-oxobutanoic acid sodium salt
    • 4-Methylthio-2-oxobutanoic acid [FHFI]
    • sodium 4-(methylsulfanyl)-2-oxobutanoate
    • alpha-Keto-gamma-(methylthio)butyric acid sodium salt
    • alpha-keto-gamma-methylthiobutyric acid
    • MFCD00010511
    • |A-Keto-|A-(methylthio)butyric acid sodium salt
    • orb1304291
    • SCHEMBL1624320
    • DTXSID401377961
    • EX-A14801
    • AKOS024370859
    • sodium;4-methylsulfanyl-2-oxobutanoate
    • sodium 4-methylsulfanyl-2-oxo-butyrate
    • sodium;4-methylsulfanyl-2-oxo-butanoate
    • AS-66839
    • DB-044476
    • HY-135046
    • CS-0109159
    • ST51006792
    • 4-methylthio-2-oxobutanoic acid, sodium salt
    • H37698
    • .ALPHA.-KETO-.GAMMA.-METHYLTHIOBUTYRIC ACID
    • Q27254641
    • alpha -Keto- gamma -(methylthio)butyric acid sodium salt
    • 51828-97-8

  • Applications

    Sodium 4-(methylthio)-2-oxobutanoate, CAS 51828-97-8, is commonly used as an intermediate in organic synthesis and serves as a precursor for the preparation of more complex compounds in pharmaceutical and agrochemical manufacture. It is also viewed as a potential precursor for sulfur-containing fragrance materials and related aroma compounds in the fragrance and flavor sectors. Additionally, it can function as a building block for specialty polymers or functional monomers in polymer chemistry. In synthetic chemistry, it may act as a ligand or chelate precursor for metal-catalyzed systems. Depending on local regulations and formulation conditions, it may be evaluated for use in cosmetics and personal care as a fragrance-related intermediate.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 188.76
    methanol 306.48
    isopropanol 103.19
    water 6.34
    ethyl acetate 164.04
    n-propanol 113.51
    acetone 275.81
    n-butanol 108.52
    acetonitrile 124.17
    DMF 439.5
    toluene 24.33
    isobutanol 71.91
    1,4-dioxane 179.86
    methyl acetate 207.2
    THF 302.38
    2-butanone 192.77
    n-pentanol 78.35
    sec-butanol 97.32
    n-hexane 3.05
    ethylene glycol 125.72
    NMP 576.45
    cyclohexane 7.74
    DMSO 682.67
    n-butyl acetate 112.38
    n-octanol 52.12
    chloroform 70.31
    n-propyl acetate 83.88
    acetic acid 285.61
    dichloromethane 123.62
    cyclohexanone 236.26
    propylene glycol 97.6
    isopropyl acetate 92.35
    DMAc 365.23
    2-ethoxyethanol 204.37
    isopentanol 95.91
    n-heptane 5.1
    ethyl formate 130.02
    1,2-dichloroethane 149.96
    n-hexanol 81.38
    2-methoxyethanol 402.65
    isobutyl acetate 39.15
    tetrachloromethane 12.92
    n-pentyl acetate 77.72
    transcutol 675.78
    n-heptanol 47.09
    ethylbenzene 21.91
    MIBK 85.85
    2-propoxyethanol 191.0
    tert-butanol 135.15
    MTBE 66.66
    2-butoxyethanol 130.68
    propionic acid 158.54
    o-xylene 34.27
    formic acid 254.94
    diethyl ether 66.7
    m-xylene 27.15
    p-xylene 25.33
    chlorobenzene 51.4
    dimethyl carbonate 75.17
    n-octane 3.0
    formamide 474.35
    cyclopentanone 308.0
    2-pentanone 158.65
    anisole 67.78
    cyclopentyl methyl ether 104.19
    gamma-butyrolactone 388.13
    1-methoxy-2-propanol 246.34
    pyridine 139.95
    3-pentanone 99.08
    furfural 423.02
    n-dodecane 3.33
    diethylene glycol 242.22
    diisopropyl ether 22.17
    tert-amyl alcohol 123.73
    acetylacetone 242.53
    n-hexadecane 3.74
    acetophenone 109.84
    methyl propionate 143.41
    isopentyl acetate 95.91
    trichloroethylene 260.79
    n-nonanol 46.98
    cyclohexanol 92.51
    benzyl alcohol 94.93
    2-ethylhexanol 50.56
    isooctanol 38.18
    dipropyl ether 34.03
    1,2-dichlorobenzene 71.71
    ethyl lactate 64.52
    propylene carbonate 195.66
    n-methylformamide 282.38
    2-pentanol 71.49
    n-pentane 4.14
    1-propoxy-2-propanol 125.22
    1-methoxy-2-propyl acetate 141.65
    2-(2-methoxypropoxy) propanol 137.86
    mesitylene 21.96
    ε-caprolactone 240.89
    p-cymene 25.31
    epichlorohydrin 369.73
    1,1,1-trichloroethane 66.36
    2-aminoethanol 147.47
    morpholine-4-carbaldehyde 419.99
    sulfolane 582.08
    2,2,4-trimethylpentane 3.87
    2-methyltetrahydrofuran 194.19
    n-hexyl acetate 111.04
    isooctane 3.15
    2-(2-butoxyethoxy)ethanol 218.99
    sec-butyl acetate 54.08
    tert-butyl acetate 113.73
    decalin 6.26
    glycerin 172.91
    diglyme 334.63
    acrylic acid 183.9
    isopropyl myristate 38.98
    n-butyric acid 168.36
    acetyl acetate 120.58
    di(2-ethylhexyl) phthalate 52.04
    ethyl propionate 73.01
    nitromethane 568.3
    1,2-diethoxyethane 115.63
    benzonitrile 91.03
    trioctyl phosphate 38.39
    1-bromopropane 44.08
    gamma-valerolactone 416.67
    n-decanol 36.89
    triethyl phosphate 42.15
    4-methyl-2-pentanol 44.7
    propionitrile 70.73
    vinylene carbonate 171.01
    1,1,2-trichlorotrifluoroethane 287.73
    DMS 117.38
    cumene 19.74
    2-octanol 34.98
    2-hexanone 85.83
    octyl acetate 58.06
    limonene 36.83
    1,2-dimethoxyethane 197.88
    ethyl orthosilicate 36.68
    tributyl phosphate 45.82
    diacetone alcohol 213.22
    N,N-dimethylaniline 55.64
    acrylonitrile 131.87
    aniline 63.59
    1,3-propanediol 202.94
    bromobenzene 40.91
    dibromomethane 68.73
    1,1,2,2-tetrachloroethane 186.68
    2-methyl-cyclohexyl acetate 67.85
    tetrabutyl urea 72.14
    diisobutyl methanol 33.87
    2-phenylethanol 95.95
    styrene 24.3
    dioctyl adipate 70.89
    dimethyl sulfate 162.4
    ethyl butyrate 70.17
    methyl lactate 119.75
    butyl lactate 77.61
    diethyl carbonate 49.35
    propanediol butyl ether 153.59
    triethyl orthoformate 45.63
    p-tert-butyltoluene 24.02
    methyl 4-tert-butylbenzoate 109.39
    morpholine 231.42
    tert-butylamine 55.62
    n-dodecanol 28.26
    dimethoxymethane 171.93
    ethylene carbonate 118.77
    cyrene 160.21
    2-ethoxyethyl acetate 145.75
    2-ethylhexyl acetate 69.12
    1,2,4-trichlorobenzene 102.35
    4-methylpyridine 121.71
    dibutyl ether 38.91
    2,6-dimethyl-4-heptanol 33.87
    DEF 206.04
    dimethyl isosorbide 239.19
    tetrachloroethylene 129.01
    eugenol 112.59
    triacetin 134.69
    span 80 124.17
    1,4-butanediol 85.49
    1,1-dichloroethane 72.41
    2-methyl-1-pentanol 77.06
    methyl formate 216.58
    2-methyl-1-butanol 83.56
    n-decane 4.45
    butyronitrile 72.62
    3,7-dimethyl-1-octanol 51.92
    1-chlorooctane 21.44
    1-chlorotetradecane 10.16
    n-nonane 4.04
    undecane 3.85
    tert-butylcyclohexane 5.0
    cyclooctane 3.47
    cyclopentanol 113.65
    tetrahydropyran 106.65
    tert-amyl methyl ether 68.01
    2,5,8-trioxanonane 246.02
    1-hexene 12.88
    2-isopropoxyethanol 123.95
    2,2,2-trifluoroethanol 135.84
    methyl butyrate 105.26

    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