Butyl Thioglycolate

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  • Identifiers

    CAS number
    10047-28-6

    Molecular formula
    C6H12O2S

    SMILES
    CCCCOC(=O)CS

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fruity 91.49%
    Tropical 68.05%
    Green 64.18%
    Sulfurous 59.87%
    Pineapple 39.76%
    Cheesy 37.35%
    Vegetable 35.6%
    Sweet 32.7%
    Meaty 32.59%
    Black currant 29.64%

    Scent© AI

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.25 (weak base)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    205°C

    Flash point est.
    75.67 ˚C

  • Synonyms

    • Butyl thioglycolate
    • 10047-28-6
    • Butyl mercaptoacetate
    • butyl 2-sulfanylacetate
    • Butyl 2-mercaptoacetate
    • THIOGLYCOLIC ACID N-BUTYL ESTER
    • Acetic acid, 2-mercapto-, butyl ester
    • Acetic acid, mercapto-, butyl ester
    • 96L21ZJ8JC
    • EINECS 233-156-5
    • MFCD00022087
    • NSC 65453
    • NSC-65453
    • AI3-63085
    • DTXSID4064929
    • THIOGLYCOLIC ACID N-BUTYL ESTE
    • Butyl thioglicolate
    • n-Butyl thioglycolate
    • UNII-96L21ZJ8JC
    • Butyl sulfanylacetate #
    • Thioglycolic Acid Butyl Ester
    • SCHEMBL160260
    • Mercaptoacetic Acid Butyl Ester
    • DTXCID9032535
    • SKGVGRLWZVRZDC-UHFFFAOYSA-
    • BUTYL THIOGLYCOLATE [INCI]
    • THIOGLYCOLICACIDN-BUTYLESTER
    • NSC65453
    • AKOS005207055
    • SY053986
    • DB-254125
    • CS-0297731
    • NS00013417
    • T0903
    • EN300-333125
    • F86954
    • Q27271908
    • F0001-0048
    • InChI=1/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3
    • 233-156-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 767.45
    methanol 1219.55
    isopropanol 542.27
    water 3.77
    ethyl acetate 294.29
    n-propanol 486.05
    acetone 956.42
    n-butanol 460.4
    acetonitrile 468.62
    DMF 1032.47
    toluene 124.04
    isobutanol 334.51
    1,4-dioxane 681.05
    methyl acetate 345.78
    THF 889.61
    2-butanone 471.76
    n-pentanol 336.27
    sec-butanol 369.03
    n-hexane 47.1
    ethylene glycol 221.39
    NMP 806.97
    cyclohexane 91.82
    DMSO 1246.27
    n-butyl acetate 288.56
    n-octanol 170.25
    chloroform 861.11
    n-propyl acetate 258.67
    acetic acid 1275.34
    dichloromethane 709.3
    cyclohexanone 700.94
    propylene glycol 207.74
    isopropyl acetate 189.14
    DMAc 680.26
    2-ethoxyethanol 427.71
    isopentanol 341.95
    n-heptane 29.11
    ethyl formate 278.5
    1,2-dichloroethane 449.05
    n-hexanol 279.67
    2-methoxyethanol 734.58
    isobutyl acetate 166.56
    tetrachloromethane 115.0
    n-pentyl acetate 207.07
    transcutol 1267.28
    n-heptanol 134.01
    ethylbenzene 91.15
    MIBK 197.58
    2-propoxyethanol 411.5
    tert-butanol 555.43
    MTBE 296.84
    2-butoxyethanol 257.52
    propionic acid 456.62
    o-xylene 103.97
    formic acid 381.49
    diethyl ether 285.55
    m-xylene 94.11
    p-xylene 150.56
    chlorobenzene 263.19
    dimethyl carbonate 95.12
    n-octane 15.24
    formamide 436.0
    cyclopentanone 742.53
    2-pentanone 348.01
    anisole 214.02
    cyclopentyl methyl ether 293.27
    gamma-butyrolactone 734.08
    1-methoxy-2-propanol 441.44
    pyridine 561.41
    3-pentanone 234.51
    furfural 699.6
    n-dodecane 15.22
    diethylene glycol 376.02
    diisopropyl ether 73.44
    tert-amyl alcohol 364.39
    acetylacetone 409.77
    n-hexadecane 17.25
    acetophenone 265.84
    methyl propionate 219.83
    isopentyl acetate 247.92
    trichloroethylene 897.84
    n-nonanol 140.55
    cyclohexanol 374.24
    benzyl alcohol 249.01
    2-ethylhexanol 162.62
    isooctanol 107.51
    dipropyl ether 143.79
    1,2-dichlorobenzene 235.34
    ethyl lactate 128.83
    propylene carbonate 355.31
    n-methylformamide 495.59
    2-pentanol 254.84
    n-pentane 42.23
    1-propoxy-2-propanol 292.12
    1-methoxy-2-propyl acetate 219.5
    2-(2-methoxypropoxy) propanol 262.15
    mesitylene 67.92
    ε-caprolactone 525.35
    p-cymene 71.45
    epichlorohydrin 579.53
    1,1,1-trichloroethane 377.71
    2-aminoethanol 335.22
    morpholine-4-carbaldehyde 698.5
    sulfolane 818.48
    2,2,4-trimethylpentane 22.62
    2-methyltetrahydrofuran 553.36
    n-hexyl acetate 298.88
    isooctane 16.13
    2-(2-butoxyethoxy)ethanol 374.37
    sec-butyl acetate 151.77
    tert-butyl acetate 216.43
    decalin 36.12
    glycerin 283.92
    diglyme 645.18
    acrylic acid 465.03
    isopropyl myristate 109.85
    n-butyric acid 543.89
    acetyl acetate 236.06
    di(2-ethylhexyl) phthalate 117.51
    ethyl propionate 173.6
    nitromethane 1162.02
    1,2-diethoxyethane 326.29
    benzonitrile 348.44
    trioctyl phosphate 88.04
    1-bromopropane 253.12
    gamma-valerolactone 812.27
    n-decanol 100.95
    triethyl phosphate 102.64
    4-methyl-2-pentanol 136.7
    propionitrile 308.01
    vinylene carbonate 369.06
    1,1,2-trichlorotrifluoroethane 535.32
    DMS 195.73
    cumene 71.77
    2-octanol 109.88
    2-hexanone 319.34
    octyl acetate 139.11
    limonene 111.89
    1,2-dimethoxyethane 665.01
    ethyl orthosilicate 97.05
    tributyl phosphate 109.32
    diacetone alcohol 268.72
    N,N-dimethylaniline 166.16
    acrylonitrile 418.77
    aniline 231.94
    1,3-propanediol 442.77
    bromobenzene 237.76
    dibromomethane 477.77
    1,1,2,2-tetrachloroethane 649.52
    2-methyl-cyclohexyl acetate 173.02
    tetrabutyl urea 151.05
    diisobutyl methanol 93.85
    2-phenylethanol 209.4
    styrene 135.29
    dioctyl adipate 173.79
    dimethyl sulfate 181.19
    ethyl butyrate 183.51
    methyl lactate 149.93
    butyl lactate 181.57
    diethyl carbonate 134.94
    propanediol butyl ether 311.58
    triethyl orthoformate 135.52
    p-tert-butyltoluene 65.67
    methyl 4-tert-butylbenzoate 198.55
    morpholine 781.96
    tert-butylamine 314.32
    n-dodecanol 77.36
    dimethoxymethane 332.01
    ethylene carbonate 285.96
    cyrene 256.2
    2-ethoxyethyl acetate 256.84
    2-ethylhexyl acetate 183.09
    1,2,4-trichlorobenzene 304.97
    4-methylpyridine 501.18
    dibutyl ether 178.48
    2,6-dimethyl-4-heptanol 93.85
    DEF 397.87
    dimethyl isosorbide 347.81
    tetrachloroethylene 478.74
    eugenol 230.81
    triacetin 293.89
    span 80 272.67
    1,4-butanediol 206.75
    1,1-dichloroethane 437.68
    2-methyl-1-pentanol 267.81
    methyl formate 342.75
    2-methyl-1-butanol 299.84
    n-decane 24.81
    butyronitrile 373.56
    3,7-dimethyl-1-octanol 151.0
    1-chlorooctane 98.1
    1-chlorotetradecane 40.49
    n-nonane 23.62
    undecane 18.54
    tert-butylcyclohexane 32.3
    cyclooctane 21.05
    cyclopentanol 426.6
    tetrahydropyran 628.59
    tert-amyl methyl ether 196.79
    2,5,8-trioxanonane 457.1
    1-hexene 174.72
    2-isopropoxyethanol 284.06
    2,2,2-trifluoroethanol 276.32
    methyl butyrate 285.5

    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