Butanethioic acid, 3-oxo-, S-(1,1-dimethylethyl) ester

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  • Identifiers

    CAS number
    15925-47-0

    Molecular formula
    C8H14O2S

    SMILES
    CC(=O)CC(=O)SC(C)(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 82.88%
    Sulfurous 79.11%
    Tropical 73.38%
    Green 57.39%
    Black currant 44.31%
    Meaty 43.52%
    Cheesy 37.72%
    Vegetable 37.43%
    Herbal 36.23%
    Grapefruit 33.92%

     

    Flavor
    Sulfurous 38.33%
    Meaty 35.45%
    Sulfury 34.58%
    Green 30.24%
    Fruity 29.39%
    Tropical 26.82%
    Burnt 26.43%
    Earthy 26.43%
    Vegetable 25.87%
    Box tree 25.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.47 (neutral)

    Molecular weight
    174.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    228°C

    Flash point

    • 84.77 ˚C est.

  • Synonyms

    • 15925-47-0
    • S-tert-Butyl acetothioacetate
    • Butanethioic acid, 3-oxo-, S-(1,1-dimethylethyl) ester
    • DTXSID80166618
    • RefChem:571300
    • DTXCID4089109
    • 624-282-5
    • S-tert-butyl 3-oxobutanethioate
    • S-tert-Butyl 3-oxothiobutyrate
    • S-tert-Butyl thioacetoacetate
    • 1-(tert-butylsulfanyl)butane-1,3-dione
    • S-(tert-Butyl) 3-oxobutanethioate
    • Acetoacetic acid, 1-thio-, S-tert-butyl ester
    • MFCD00013237
    • 3-oxothiobutyric acid S-tert-butyl ester
    • s-t-Butyl thioacetoacetate
    • tert-Butyl acetothiolacetate
    • SCHEMBL535008
    • S-TERT-BUTYLACETOTHIOACETATE
    • CS-B0729
    • S-tert-Butyl acetothioacetate, 97%
    • AKOS028111058
    • S-(tert-Butyl) 3-oxobutanethioate #
    • AS-69746
    • DB-043421
    • A11053
    • F551591
    • InChI=1/C8H14O2S/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H
    • 15925-47-0

  • Applications

    Butanethioic acid, 3-oxo-, S-(1,1-dimethylethyl) ester (CAS number: 15925-47-0) is viewed as a thioester reagent in organic synthesis, enabling acyl-transfer reactions to form ketones and β-dicarbonyl motifs; it is commonly used as an intermediate or building block in the manufacture of pharmaceutical and agrochemical substances, serves as a precursor for acetoacetate-derived compounds in various synthetic sequences, may function as a precursor for fragrance compounds in perfumery, and has potential as a building block or modifier in polymer or plastic chemistry involving thioester linkages.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 238.59
    methanol 339.22
    isopropanol 189.93
    water 16.65
    ethyl acetate 279.4
    n-propanol 192.29
    acetone 331.84
    n-butanol 192.41
    acetonitrile 283.9
    DMF 585.57
    toluene 175.35
    isobutanol 147.19
    1,4-dioxane 536.95
    methyl acetate 303.65
    THF 938.88
    2-butanone 247.69
    n-pentanol 116.1
    sec-butanol 169.85
    n-hexane 42.18
    ethylene glycol 125.34
    NMP 928.51
    cyclohexane 90.06
    DMSO 288.21
    n-butyl acetate 260.65
    n-octanol 185.45
    chloroform 809.88
    n-propyl acetate 180.34
    acetic acid 548.91
    dichloromethane 484.41
    cyclohexanone 520.6
    propylene glycol 208.2
    isopropyl acetate 189.21
    DMAc 484.43
    2-ethoxyethanol 173.93
    isopentanol 139.06
    n-heptane 60.22
    ethyl formate 282.78
    1,2-dichloroethane 243.49
    n-hexanol 270.11
    2-methoxyethanol 399.08
    isobutyl acetate 139.09
    tetrachloromethane 124.63
    n-pentyl acetate 169.38
    transcutol 557.91
    n-heptanol 131.9
    ethylbenzene 119.03
    MIBK 167.18
    2-propoxyethanol 428.23
    tert-butanol 246.87
    MTBE 147.04
    2-butoxyethanol 206.46
    propionic acid 318.61
    o-xylene 145.98
    formic acid 226.65
    diethyl ether 151.33
    m-xylene 162.28
    p-xylene 162.5
    chlorobenzene 255.28
    dimethyl carbonate 197.08
    n-octane 24.0
    formamide 194.67
    cyclopentanone 666.29
    2-pentanone 216.72
    anisole 233.28
    cyclopentyl methyl ether 385.12
    gamma-butyrolactone 894.79
    1-methoxy-2-propanol 355.87
    pyridine 373.68
    3-pentanone 179.69
    furfural 811.5
    n-dodecane 24.02
    diethylene glycol 349.38
    diisopropyl ether 69.74
    tert-amyl alcohol 192.32
    acetylacetone 367.23
    n-hexadecane 26.47
    acetophenone 256.79
    methyl propionate 275.32
    isopentyl acetate 227.69
    trichloroethylene 577.71
    n-nonanol 158.51
    cyclohexanol 290.8
    benzyl alcohol 184.85
    2-ethylhexanol 174.63
    isooctanol 106.15
    dipropyl ether 172.46
    1,2-dichlorobenzene 262.7
    ethyl lactate 172.76
    propylene carbonate 656.02
    n-methylformamide 327.4
    2-pentanol 136.59
    n-pentane 40.42
    1-propoxy-2-propanol 326.2
    1-methoxy-2-propyl acetate 345.36
    2-(2-methoxypropoxy) propanol 294.7
    mesitylene 108.88
    ε-caprolactone 540.68
    p-cymene 119.06
    epichlorohydrin 599.59
    1,1,1-trichloroethane 355.47
    2-aminoethanol 204.73
    morpholine-4-carbaldehyde 776.38
    sulfolane 798.0
    2,2,4-trimethylpentane 25.32
    2-methyltetrahydrofuran 515.03
    n-hexyl acetate 299.01
    isooctane 20.91
    2-(2-butoxyethoxy)ethanol 333.14
    sec-butyl acetate 132.47
    tert-butyl acetate 240.7
    decalin 47.82
    glycerin 280.48
    diglyme 438.52
    acrylic acid 334.13
    isopropyl myristate 141.01
    n-butyric acid 372.42
    acetyl acetate 292.21
    di(2-ethylhexyl) phthalate 164.82
    ethyl propionate 204.42
    nitromethane 651.44
    1,2-diethoxyethane 182.45
    benzonitrile 311.04
    trioctyl phosphate 123.01
    1-bromopropane 152.75
    gamma-valerolactone 891.69
    n-decanol 128.0
    triethyl phosphate 150.72
    4-methyl-2-pentanol 91.36
    propionitrile 215.3
    vinylene carbonate 574.19
    1,1,2-trichlorotrifluoroethane 550.33
    DMS 276.37
    cumene 89.87
    2-octanol 107.99
    2-hexanone 164.78
    octyl acetate 188.62
    limonene 171.84
    1,2-dimethoxyethane 317.03
    ethyl orthosilicate 134.37
    tributyl phosphate 147.93
    diacetone alcohol 304.43
    N,N-dimethylaniline 187.49
    acrylonitrile 290.76
    aniline 220.37
    1,3-propanediol 216.44
    bromobenzene 242.68
    dibromomethane 339.36
    1,1,2,2-tetrachloroethane 498.9
    2-methyl-cyclohexyl acetate 251.82
    tetrabutyl urea 199.57
    diisobutyl methanol 110.22
    2-phenylethanol 274.83
    styrene 129.69
    dioctyl adipate 219.06
    dimethyl sulfate 278.3
    ethyl butyrate 223.29
    methyl lactate 250.39
    butyl lactate 195.02
    diethyl carbonate 189.67
    propanediol butyl ether 272.33
    triethyl orthoformate 175.69
    p-tert-butyltoluene 127.12
    methyl 4-tert-butylbenzoate 302.82
    morpholine 559.88
    tert-butylamine 156.24
    n-dodecanol 102.72
    dimethoxymethane 366.69
    ethylene carbonate 445.32
    cyrene 358.01
    2-ethoxyethyl acetate 210.03
    2-ethylhexyl acetate 195.17
    1,2,4-trichlorobenzene 338.07
    4-methylpyridine 394.69
    dibutyl ether 148.66
    2,6-dimethyl-4-heptanol 110.22
    DEF 300.6
    dimethyl isosorbide 579.94
    tetrachloroethylene 309.88
    eugenol 286.22
    triacetin 329.15
    span 80 329.3
    1,4-butanediol 98.68
    1,1-dichloroethane 303.78
    2-methyl-1-pentanol 103.67
    methyl formate 323.51
    2-methyl-1-butanol 142.24
    n-decane 38.12
    butyronitrile 224.34
    3,7-dimethyl-1-octanol 168.62
    1-chlorooctane 117.33
    1-chlorotetradecane 56.71
    n-nonane 37.36
    undecane 29.17
    tert-butylcyclohexane 44.5
    cyclooctane 37.32
    cyclopentanol 329.62
    tetrahydropyran 424.04
    tert-amyl methyl ether 144.11
    2,5,8-trioxanonane 390.89
    1-hexene 91.86
    2-isopropoxyethanol 135.14
    2,2,2-trifluoroethanol 255.05
    methyl butyrate 252.77

    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