Ethyl 3-mercaptobutyrate

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  • Identifiers

    CAS number
    156472-94-5

    Molecular formula
    C6H12O2S

    SMILES
    CCOC(=O)CC(C)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sulfurous 70.91%
    Fruity 66.51%
    Tropical 53.08%
    Sweet 50.14%
    Meaty 48.91%
    Roasted 42.0%
    Onion 40.47%
    Grape 38.36%
    Cheesy 31.29%
    Savory 29.14%

    Scent© AI

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    6.95 (neutral)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    181°C

    Flash point est.
    60.44 ˚C

    Solubility expt.

    • Insoluble in water; soluble in non-polar solvents
    • soluble (in ethanol)

  • Synonyms

    • Ethyl 3-mercaptobutyrate
    • Ethyl 3-sulfanylbutanoate
    • 156472-94-5
    • Ethyl 3-mercaptobutanoate
    • Butanoic acid, 3-mercapto-, ethyl ester
    • FEMA No. 3977
    • UNII-Y86NFY8S7J
    • Ethyl 3-mercaptobutyrate, (+/-)-
    • Y86NFY8S7J
    • Butanoic acid, 3-mercapto-, ethyl ester, (+/-)-
    • (+/-)-Ethyl 3-mercaptobutyrate [FIFH]
    • (+/-)-ETHYL 3-MERCAPTOBUTYRATE [FHFI]
    • (+/-)-Ethyl 3-mercaptobutyrate (FIFH)
    • Ethyl3-sulfanylbutanoate
    • ethyl 3-sulanylbutanoate
    • SCHEMBL818904
    • DTXSID80935467
    • CHEBI:193661
    • FPBCNQQYLDBWMH-UHFFFAOYSA-N
    • GGA47294
    • LMFA07010863
    • AKOS010986087
    • (+/-)-ETHYL 3-MERCAPTOBUTYRATE
    • DB-230393
    • NS00005256
    • EN300-78807
    • Q27294369
    • 435-460-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 605.12
    methanol 951.78
    isopropanol 448.37
    water 19.96
    ethyl acetate 158.12
    n-propanol 394.6
    acetone 442.94
    n-butanol 323.88
    acetonitrile 343.93
    DMF 699.39
    toluene 84.21
    isobutanol 257.93
    1,4-dioxane 492.1
    methyl acetate 211.69
    THF 610.33
    2-butanone 233.87
    n-pentanol 243.95
    sec-butanol 314.13
    n-hexane 32.99
    ethylene glycol 235.01
    NMP 587.42
    cyclohexane 64.72
    DMSO 574.71
    n-butyl acetate 132.58
    n-octanol 184.54
    chloroform 745.69
    n-propyl acetate 124.96
    acetic acid 908.76
    dichloromethane 552.14
    cyclohexanone 396.09
    propylene glycol 280.15
    isopropyl acetate 101.16
    DMAc 485.54
    2-ethoxyethanol 293.25
    isopentanol 207.65
    n-heptane 25.83
    ethyl formate 181.23
    1,2-dichloroethane 246.83
    n-hexanol 243.21
    2-methoxyethanol 561.14
    isobutyl acetate 89.39
    tetrachloromethane 81.53
    n-pentyl acetate 114.85
    transcutol 638.73
    n-heptanol 117.78
    ethylbenzene 70.3
    MIBK 112.03
    2-propoxyethanol 339.78
    tert-butanol 417.35
    MTBE 168.15
    2-butoxyethanol 185.54
    propionic acid 349.76
    o-xylene 79.69
    formic acid 294.34
    diethyl ether 148.7
    m-xylene 69.35
    p-xylene 104.86
    chlorobenzene 166.98
    dimethyl carbonate 79.89
    n-octane 13.75
    formamide 261.4
    cyclopentanone 441.62
    2-pentanone 175.59
    anisole 155.9
    cyclopentyl methyl ether 186.93
    gamma-butyrolactone 495.84
    1-methoxy-2-propanol 369.44
    pyridine 315.31
    3-pentanone 125.85
    furfural 470.6
    n-dodecane 16.91
    diethylene glycol 343.76
    diisopropyl ether 46.88
    tert-amyl alcohol 282.68
    acetylacetone 224.57
    n-hexadecane 18.31
    acetophenone 171.47
    methyl propionate 142.78
    isopentyl acetate 122.48
    trichloroethylene 521.8
    n-nonanol 149.94
    cyclohexanol 288.28
    benzyl alcohol 186.08
    2-ethylhexanol 124.36
    isooctanol 93.41
    dipropyl ether 90.98
    1,2-dichlorobenzene 164.8
    ethyl lactate 114.04
    propylene carbonate 272.37
    n-methylformamide 323.57
    2-pentanol 180.34
    n-pentane 33.77
    1-propoxy-2-propanol 230.39
    1-methoxy-2-propyl acetate 140.47
    2-(2-methoxypropoxy) propanol 224.85
    mesitylene 49.9
    ε-caprolactone 301.5
    p-cymene 56.42
    epichlorohydrin 391.08
    1,1,1-trichloroethane 265.91
    2-aminoethanol 352.06
    morpholine-4-carbaldehyde 502.04
    sulfolane 559.6
    2,2,4-trimethylpentane 18.7
    2-methyltetrahydrofuran 328.3
    n-hexyl acetate 213.55
    isooctane 13.39
    2-(2-butoxyethoxy)ethanol 303.38
    sec-butyl acetate 81.73
    tert-butyl acetate 125.1
    decalin 28.2
    glycerin 364.99
    diglyme 424.35
    acrylic acid 366.5
    isopropyl myristate 90.3
    n-butyric acid 346.03
    acetyl acetate 138.84
    di(2-ethylhexyl) phthalate 110.48
    ethyl propionate 106.17
    nitromethane 705.89
    1,2-diethoxyethane 151.0
    benzonitrile 232.97
    trioctyl phosphate 86.31
    1-bromopropane 154.48
    gamma-valerolactone 521.63
    n-decanol 113.59
    triethyl phosphate 80.0
    4-methyl-2-pentanol 95.82
    propionitrile 218.76
    vinylene carbonate 285.51
    1,1,2-trichlorotrifluoroethane 396.02
    DMS 138.83
    cumene 57.01
    2-octanol 102.5
    2-hexanone 159.78
    octyl acetate 125.88
    limonene 84.11
    1,2-dimethoxyethane 416.48
    ethyl orthosilicate 73.5
    tributyl phosphate 96.72
    diacetone alcohol 198.95
    N,N-dimethylaniline 125.82
    acrylonitrile 278.95
    aniline 151.92
    1,3-propanediol 392.31
    bromobenzene 147.27
    dibromomethane 355.52
    1,1,2,2-tetrachloroethane 431.82
    2-methyl-cyclohexyl acetate 127.81
    tetrabutyl urea 133.9
    diisobutyl methanol 73.69
    2-phenylethanol 168.09
    styrene 91.0
    dioctyl adipate 142.55
    dimethyl sulfate 146.44
    ethyl butyrate 111.29
    methyl lactate 146.45
    butyl lactate 131.91
    diethyl carbonate 94.62
    propanediol butyl ether 276.4
    triethyl orthoformate 94.53
    p-tert-butyltoluene 55.32
    methyl 4-tert-butylbenzoate 174.62
    morpholine 490.33
    tert-butylamine 235.11
    n-dodecanol 88.1
    dimethoxymethane 258.4
    ethylene carbonate 202.89
    cyrene 231.11
    2-ethoxyethyl acetate 139.48
    2-ethylhexyl acetate 95.94
    1,2,4-trichlorobenzene 214.58
    4-methylpyridine 295.07
    dibutyl ether 118.74
    2,6-dimethyl-4-heptanol 73.69
    DEF 207.06
    dimethyl isosorbide 296.93
    tetrachloroethylene 252.31
    eugenol 197.99
    triacetin 206.11
    span 80 247.31
    1,4-butanediol 188.03
    1,1-dichloroethane 282.86
    2-methyl-1-pentanol 191.32
    methyl formate 267.71
    2-methyl-1-butanol 211.46
    n-decane 25.65
    butyronitrile 231.13
    3,7-dimethyl-1-octanol 144.12
    1-chlorooctane 88.26
    1-chlorotetradecane 41.88
    n-nonane 24.24
    undecane 20.15
    tert-butylcyclohexane 27.06
    cyclooctane 16.61
    cyclopentanol 345.21
    tetrahydropyran 373.32
    tert-amyl methyl ether 122.75
    2,5,8-trioxanonane 345.39
    1-hexene 101.89
    2-isopropoxyethanol 182.94
    2,2,2-trifluoroethanol 221.64
    methyl butyrate 160.12

    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